CID 15956229

4-[[(1s)-1-cyclohexyl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1s)-1-(isopropylsulfonylcarbamoyl)butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C35H61N5O9S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C(C)C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](C2CCCCC2)NC(=O)CCC(=O)O
InChI
InChI=1S/C35H61N5O9S/c1-6-14-26(33(45)40-50(48,49)22(3)4)36-32(44)27(21-24-15-10-8-11-16-24)37-34(46)30(23(5)7-2)39-35(47)31(25-17-12-9-13-18-25)38-28(41)19-20-29(42)43/h22-27,30-31H,6-21H2,1-5H3,(H,36,44)(H,37,46)(H,38,41)(H,39,47)(H,40,45)(H,42,43)/t23?,26-,27-,30-,31-/m0/s1
InChIKey
PSOAULXLWQMYMF-ABJMKMFYSA-N
Compound name
4-[[(1S)-1-cyclohexyl-2-[[(2S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylsulfonylamino)pentan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

727.419 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.42628 250.8
[M+Na]+ 750.40822 266.1
[M-H]- 726.41172 267.2
[M+NH4]+ 745.45282 266.4
[M+K]+ 766.38216 262.2
[M+H-H2O]+ 710.41626 252.7
[M+HCOO]- 772.41720 238.2
[M+CH3COO]- 786.43285 293.1
[M+Na-2H]- 748.39367 290.1
[M]+ 727.41845 243.2
[M]- 727.41955 243.2
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.