CID 15954557

Boc-achpa-glu-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C30H47N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C30H47N3O7/c1-30(2,3)40-29(39)33-24(19-22-13-8-5-9-14-22)25(34)20-26(35)32-23(16-17-27(36)37)28(38)31-18-10-15-21-11-6-4-7-12-21/h4,6-7,11-12,22-25,34H,5,8-10,13-20H2,1-3H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
QCXUNJCMIKGMOK-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.34143 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.34871 234.5
[M+Na]+ 584.33065 226.4
[M-H]- 560.33415 234.2
[M+NH4]+ 579.37525 234.6
[M+K]+ 600.30459 226.7
[M+H-H2O]+ 544.33869 225.1
[M+HCOO]- 606.33963 243.0
[M+CH3COO]- 620.35528 256.5
[M+Na-2H]- 582.31610 227.0
[M]+ 561.34088 231.2
[M]- 561.34198 231.2
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.