PubChemLite - Asperphenamate (C32H30N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1

InChIKey

CVULDJMCSSACEO-VMPREFPWSA-N

Compound name

[(2S)-2-benzamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	507.22783	226.2
[M+Na]+	529.20977	237.9
[M+NH4]+	524.25437	231.2
[M+K]+	545.18371	229.8
[M-H]-	505.21327	234.0
[M+Na-2H]-	527.19522	236.7
[M]+	506.22000	229.8
[M]-	506.22110	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.22783

226.2

[M+Na]+

529.20977

237.9

[M+NH4]+

524.25437

231.2

[M+K]+

545.18371

229.8

[M-H]-

505.21327

234.0

[M+Na-2H]-

527.19522

236.7

[M]+

506.22000

229.8

[M]-

506.22110

229.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Asperphenamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe