CID 15954569

Boc-achpa-glu-nhch2ch2(4cl-ph)

Structural Information

Molecular Formula
C29H44ClN3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCC2=CC=C(C=C2)Cl)O
InChI
InChI=1S/C29H44ClN3O7/c1-29(2,3)40-28(39)33-23(17-20-7-5-4-6-8-20)24(34)18-25(35)32-22(13-14-26(36)37)27(38)31-16-15-19-9-11-21(30)12-10-19/h9-12,20,22-24,34H,4-8,13-18H2,1-3H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-,24-/m0/s1
InChIKey
HECCTYYDMDXPFG-HJOGWXRNSA-N
Compound name
(4S)-5-[2-(4-chlorophenyl)ethylamino]-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.2868 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.29408 235.3
[M+Na]+ 604.27602 229.6
[M-H]- 580.27952 236.0
[M+NH4]+ 599.32062 236.1
[M+K]+ 620.24996 228.4
[M+H-H2O]+ 564.28406 227.7
[M+HCOO]- 626.28500 240.3
[M+CH3COO]- 640.30065 258.2
[M+Na-2H]- 602.26147 227.6
[M]+ 581.28625 234.9
[M]- 581.28735 234.9
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.