CID 485574

Ac-cha-cys-pro-cha-asp-leu-nh2

Structural Information

Molecular Formula
C36H61N7O8S
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)NC(=O)[C@H](CC3CCCCC3)N
InChI
InChI=1S/C36H61N7O8S/c1-21(2)16-25(31(38)46)39-34(49)27(19-30(44)45)40-33(48)26(18-23-12-7-4-8-13-23)41-35(50)29-14-9-15-43(29)36(51)28(20-52)42-32(47)24(37)17-22-10-5-3-6-11-22/h21-29,52H,3-20,37H2,1-2H3,(H2,38,46)(H,39,49)(H,40,48)(H,41,50)(H,42,47)(H,44,45)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
QTYBMMAPICMUOR-AQRCPPRCSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

751.43024 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.43752 267.6
[M+Na]+ 774.41946 266.4
[M-H]- 750.42296 269.8
[M+NH4]+ 769.46406 269.8
[M+K]+ 790.39340 265.9
[M+H-H2O]+ 734.42750 245.2
[M+HCOO]- 796.42844 270.3
[M+CH3COO]- 810.44409 300.5
[M+Na-2H]- 772.40491 299.8
[M]+ 751.42969 304.7
[M]- 751.43079 304.7
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.