CID 464430

Aq156

Structural Information

Molecular Formula
C31H40N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[N+](C)(CC2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)OC)O
InChI
InChI=1S/C31H39N3O5/c1-31(2,3)39-30(37)32-27(20-23-12-8-6-9-13-23)28(35)22-34(4,21-24-14-10-7-11-15-24)33-29(36)25-16-18-26(38-5)19-17-25/h6-19,27-28,35H,20-22H2,1-5H3,(H-,32,33,36,37)/p+1/t27-,28-,34?/m0/s1
InChIKey
WPOLQUBJLFGCRI-FKVRDRQSSA-O
Compound name
benzyl-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-methoxybenzoyl)amino]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.2968 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.30408 230.1
[M+Na]+ 557.28602 227.3
[M-H]- 533.28952 237.7
[M+NH4]+ 552.33062 232.8
[M+K]+ 573.25996 220.1
[M+H-H2O]+ 517.29406 221.6
[M+HCOO]- 579.29500 246.3
[M+CH3COO]- 593.31065 247.0
[M+Na-2H]- 555.27147 233.7
[M]+ 534.29625 230.3
[M]- 534.29735 230.3
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.