CID 145722058

Dentonin

Structural Information

Molecular Formula
C107H160N30O42
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)O)N
InChI
InChI=1S/C107H160N30O42/c1-6-51(4)86(135-99(171)67(43-83(155)156)128-96(168)63(39-75(111)143)127-97(169)65(41-81(151)152)121-78(146)46-116-87(159)55(23-15-33-115-107(113)114)122-92(164)58(28-31-79(147)148)124-91(163)57(26-29-73(109)141)125-93(165)60(36-50(2)3)126-98(170)66(42-82(153)154)131-102(174)85(112)52(5)140)103(175)134-70(49-139)105(177)137-35-17-25-72(137)101(173)130-62(38-54-20-11-8-12-21-54)95(167)133-69(48-138)89(161)118-47-77(145)120-64(40-80(149)150)88(160)117-45-76(144)119-59(27-30-74(110)142)104(176)136-34-16-24-71(136)100(172)129-61(37-53-18-9-7-10-19-53)94(166)123-56(22-13-14-32-108)90(162)132-68(106(178)179)44-84(157)158/h7-12,18-21,50-52,55-72,85-86,138-140H,6,13-17,22-49,108,112H2,1-5H3,(H2,109,141)(H2,110,142)(H2,111,143)(H,116,159)(H,117,160)(H,118,161)(H,119,144)(H,120,145)(H,121,146)(H,122,164)(H,123,166)(H,124,163)(H,125,165)(H,126,170)(H,127,169)(H,128,168)(H,129,172)(H,130,173)(H,131,174)(H,132,162)(H,133,167)(H,134,175)(H,135,171)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,178,179)(H4,113,114,115)/t51-,52?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,85-,86-/m0/s1
InChIKey
PRFOXOFIVVOCCT-GRDAUCDVSA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

139
Patents

2537.1306 Da
Monoisotopic Mass

-18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2538.1379 472.4
[M+Na]+ 2560.1198 447.0
[M-H]- 2536.1233 470.6
[M+NH4]+ 2555.1644 455.6
[M+K]+ 2576.0938 448.6
[M+H-H2O]+ 2520.1279 442.3
[M+HCOO]- 2582.1288 449.0
[M+CH3COO]- 2596.1445 444.4
[M+Na-2H]- 2558.1053 472.0
[M]+ 2537.1301 384.4
[M]- 2537.1311 384.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe