CID 15954588

Boc-achpa-glu(ome)-nhch2ch2o-benzyl

Structural Information

Molecular Formula
C31H49N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)OC)C(=O)NCCOCC2=CC=CC=C2)O
InChI
InChI=1S/C31H49N3O8/c1-31(2,3)42-30(39)34-25(19-22-11-7-5-8-12-22)26(35)20-27(36)33-24(15-16-28(37)40-4)29(38)32-17-18-41-21-23-13-9-6-10-14-23/h6,9-10,13-14,22,24-26,35H,5,7-8,11-12,15-21H2,1-4H3,(H,32,38)(H,33,36)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey
NKEUCOWSIADTCL-GSDHBNRESA-N
Compound name
methyl (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(2-phenylmethoxyethylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.352 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.35928 241.0
[M+Na]+ 614.34122 232.7
[M-H]- 590.34472 241.8
[M+NH4]+ 609.38582 238.2
[M+K]+ 630.31516 234.3
[M+H-H2O]+ 574.34926 231.0
[M+HCOO]- 636.35020 231.1
[M+CH3COO]- 650.36585 262.7
[M+Na-2H]- 612.32667 233.9
[M]+ 591.35145 241.1
[M]- 591.35255 241.1
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.