CID 16728439

Nh2-ile-asn-val-lys-gln-ile-ala-ala-arg-leu-leu-pro-pro-leu-tyr-ser-leu-val-cooh

Structural Information

Molecular Formula
C95H162N24O23
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C95H162N24O23/c1-19-53(15)73(99)89(136)112-66(45-72(98)123)86(133)115-74(51(11)12)90(137)107-59(26-21-22-36-96)79(126)106-61(34-35-71(97)122)81(128)117-76(54(16)20-2)91(138)104-55(17)77(124)103-56(18)78(125)105-60(27-23-37-102-95(100)101)80(127)108-62(40-47(3)4)83(130)113-67(43-50(9)10)92(139)119-39-25-29-70(119)93(140)118-38-24-28-69(118)88(135)111-63(41-48(5)6)82(129)110-65(44-57-30-32-58(121)33-31-57)84(131)114-68(46-120)87(134)109-64(42-49(7)8)85(132)116-75(52(13)14)94(141)142/h30-33,47-56,59-70,73-76,120-121H,19-29,34-46,96,99H2,1-18H3,(H2,97,122)(H2,98,123)(H,103,124)(H,104,138)(H,105,125)(H,106,126)(H,107,137)(H,108,127)(H,109,134)(H,110,129)(H,111,135)(H,112,136)(H,113,130)(H,114,131)(H,115,133)(H,116,132)(H,117,128)(H,141,142)(H4,100,101,102)/t53-,54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,73-,74-,75-,76-/m0/s1
InChIKey
CGOSFNFTTOEWKR-FKLIYMRESA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2007.2245 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2008.2318 478.1
[M+Na]+ 2030.2137 452.7
[M-H]- 2006.2172 482.3
[M+NH4]+ 2025.2583 465.7
[M+K]+ 2046.1877 456.0
[M+H-H2O]+ 1990.2218 443.6
[M+HCOO]- 2052.2227 459.4
[M+CH3COO]- 2066.2384 455.2
[M+Na-2H]- 2028.1992 500.4
[M]+ 2007.2240 430.4
[M]- 2007.2250 430.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.