CID 15954583

Boc-homoachpa-glu-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C31H49N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CCC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C31H49N3O7/c1-31(2,3)41-30(40)34-24(17-16-23-13-8-5-9-14-23)26(35)21-27(36)33-25(18-19-28(37)38)29(39)32-20-10-15-22-11-6-4-7-12-22/h4,6-7,11-12,23-26,35H,5,8-10,13-21H2,1-3H3,(H,32,39)(H,33,36)(H,34,40)(H,37,38)/t24-,25-,26-/m0/s1
InChIKey
BQNKWNNDHPPSFI-GSDHBNRESA-N
Compound name
(4S)-4-[[(3S,4S)-6-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.35706 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.36434 238.6
[M+Na]+ 598.34628 230.1
[M-H]- 574.34978 238.0
[M+NH4]+ 593.39088 230.9
[M+K]+ 614.32022 230.2
[M+H-H2O]+ 558.35432 229.1
[M+HCOO]- 620.35526 225.1
[M+CH3COO]- 634.37091 259.3
[M+Na-2H]- 596.33173 230.7
[M]+ 575.35651 235.6
[M]- 575.35761 235.6
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.