CID 16131750

Nh2-ala-gly-ala-gly-thr-gly-ala-thr-ala-ile-gly-met-val-thr-gln-tyr-his-gln-val-leu-cooh

Structural Information

Molecular Formula
C84H136N24O27S
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)N
InChI
InChI=1S/C84H136N24O27S/c1-17-40(8)65(106-72(122)44(12)96-82(132)67(46(14)110)107-71(121)43(11)95-60(116)33-92-79(129)66(45(13)109)103-62(118)35-90-70(120)42(10)94-59(115)32-89-69(119)41(9)85)78(128)91-34-61(117)97-53(26-27-136-16)75(125)105-64(39(6)7)81(131)108-68(47(15)111)83(133)99-51(22-24-57(86)113)73(123)100-54(29-48-18-20-50(112)21-19-48)76(126)101-55(30-49-31-88-36-93-49)77(127)98-52(23-25-58(87)114)74(124)104-63(38(4)5)80(130)102-56(84(134)135)28-37(2)3/h18-21,31,36-47,51-56,63-68,109-112H,17,22-30,32-35,85H2,1-16H3,(H2,86,113)(H2,87,114)(H,88,93)(H,89,119)(H,90,120)(H,91,128)(H,92,129)(H,94,115)(H,95,116)(H,96,132)(H,97,117)(H,98,127)(H,99,133)(H,100,123)(H,101,126)(H,102,130)(H,103,118)(H,104,124)(H,105,125)(H,106,122)(H,107,121)(H,108,131)(H,134,135)/t40-,41-,42-,43-,44-,45+,46+,47+,51-,52-,53-,54-,55-,56-,63-,64-,65-,66-,67-,68-/m0/s1
InChIKey
DUJUYWHGFXGHNC-UUAJITKYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1944.9728 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1945.9801 481.8
[M+Na]+ 1967.9620 456.0
[M-H]- 1943.9655 485.5
[M+NH4]+ 1963.0066 468.7
[M+K]+ 1983.9360 457.8
[M+H-H2O]+ 1927.9701 447.5
[M+HCOO]- 1989.9710 462.4
[M+CH3COO]- 2003.9867 458.2
[M+Na-2H]- 1965.9475 501.3
[M]+ 1944.9723 428.6
[M]- 1944.9733 428.6
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.