CID 464458

Aq173

Structural Information

Molecular Formula
C33H36N3O4
SMILES
C[N+](CC1=CC=CC=C1)(C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C33H35N3O4/c1-36(23-27-16-8-3-9-17-27,35-32(38)29-20-12-5-13-21-29)24-31(37)30(22-26-14-6-2-7-15-26)34-33(39)40-25-28-18-10-4-11-19-28/h2-21,30-31,37H,22-25H2,1H3,(H-,34,35,38,39)/p+1/t30-,31-,36?/m0/s1
InChIKey
SVEDDHBFFBLQKB-DCHWZYACSA-O
Compound name
benzamido-benzyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.27057 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.27785 231.0
[M+Na]+ 561.25979 227.0
[M-H]- 537.26329 240.6
[M+NH4]+ 556.30439 232.2
[M+K]+ 577.23373 217.5
[M+H-H2O]+ 521.26783 220.6
[M+HCOO]- 583.26877 248.6
[M+CH3COO]- 597.28442 245.8
[M+Na-2H]- 559.24524 234.9
[M]+ 538.27002 227.9
[M]- 538.27112 227.9
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.