CID 15954558

Boc-achpa-glu(ome)-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C31H49N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)OC)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C31H49N3O7/c1-31(2,3)41-30(39)34-25(20-23-14-9-6-10-15-23)26(35)21-27(36)33-24(17-18-28(37)40-4)29(38)32-19-11-16-22-12-7-5-8-13-22/h5,7-8,12-13,23-26,35H,6,9-11,14-21H2,1-4H3,(H,32,38)(H,33,36)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey
MVXDCKWTXXQVNX-GSDHBNRESA-N
Compound name
methyl (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoate
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 239.7
[M+Na]+ 598.34628 231.7
[M-H]- 574.34978 240.5
[M+NH4]+ 593.39088 235.4
[M+K]+ 614.32022 232.3
[M+H-H2O]+ 558.35432 229.9
[M+HCOO]- 620.35526 229.0
[M+CH3COO]- 634.37091 260.6
[M+Na-2H]- 596.33173 232.1
[M]+ 575.35651 238.4
[M]- 575.35761 238.4
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.