CID 512537

Nh2-asp-tyr-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C36H54N6O12S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C36H54N6O12S/c1-19(2)14-25(40-34(51)26(16-21-8-10-22(43)11-9-21)39-31(48)23(37)17-30(46)47)33(50)38-24(12-13-29(44)45)32(49)41-27(15-20-6-4-3-5-7-20)35(52)42-28(18-55)36(53)54/h8-11,19-20,23-28,43,55H,3-7,12-18,37H2,1-2H3,(H,38,50)(H,39,48)(H,40,51)(H,41,49)(H,42,52)(H,44,45)(H,46,47)(H,53,54)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
XUUBIDSPKALZGO-QUQVWLGBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

794.35205 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.35933 269.5
[M+Na]+ 817.34127 267.5
[M-H]- 793.34477 274.7
[M+NH4]+ 812.38587 272.2
[M+K]+ 833.31521 263.3
[M+H-H2O]+ 777.34931 247.8
[M+HCOO]- 839.35025 272.7
[M+CH3COO]- 853.36590 304.7
[M+Na-2H]- 815.32672 307.6
[M]+ 794.35150 308.7
[M]- 794.35260 308.7
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

No patent data available for this compound.