CID 485578

Ac-glu-cha-cys-pro-cha-asp-nh2

Structural Information

Molecular Formula
C35H57N7O10S
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C35H57N7O10S/c36-22(13-14-28(43)44)31(48)39-24(16-20-8-3-1-4-9-20)33(50)41-26(19-53)35(52)42-15-7-12-27(42)34(51)40-25(17-21-10-5-2-6-11-21)32(49)38-23(30(37)47)18-29(45)46/h20-27,53H,1-19,36H2,(H2,37,47)(H,38,49)(H,39,48)(H,40,51)(H,41,50)(H,43,44)(H,45,46)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
DVTONICJORQJAV-QCOJBMJGSA-N
Compound name
(4S)-4-amino-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.38873 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.39601 264.8
[M+Na]+ 790.37795 262.2
[M-H]- 766.38145 266.7
[M+NH4]+ 785.42255 266.4
[M+K]+ 806.35189 262.7
[M+H-H2O]+ 750.38599 242.2
[M+HCOO]- 812.38693 266.9
[M+CH3COO]- 826.40258 300.4
[M+Na-2H]- 788.36340 296.4
[M]+ 767.38818 298.4
[M]- 767.38928 298.4
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.