CID 15954578

Boc-achpa-glu-nhch2ch2o-(2cl-ph)

Structural Information

Molecular Formula
C29H44ClN3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOC2=CC=CC=C2Cl)O
InChI
InChI=1S/C29H44ClN3O8/c1-29(2,3)41-28(39)33-22(17-19-9-5-4-6-10-19)23(34)18-25(35)32-21(13-14-26(36)37)27(38)31-15-16-40-24-12-8-7-11-20(24)30/h7-8,11-12,19,21-23,34H,4-6,9-10,13-18H2,1-3H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t21-,22-,23-/m0/s1
InChIKey
DVGNSXUDRZFLAY-VABKMULXSA-N
Compound name
(4S)-5-[2-(2-chlorophenoxy)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

597.2817 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.28898 236.3
[M+Na]+ 620.27092 230.3
[M-H]- 596.27442 237.0
[M+NH4]+ 615.31552 232.5
[M+K]+ 636.24486 230.1
[M+H-H2O]+ 580.27896 228.6
[M+HCOO]- 642.27990 241.5
[M+CH3COO]- 656.29555 260.4
[M+Na-2H]- 618.25637 229.1
[M]+ 597.28115 237.3
[M]- 597.28225 237.3
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.