PubChemLite - Cgs-25462 (C31H31N2O6P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C(=O)NCCC(=O)O)NCP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4

InChI

InChI=1S/C31H31N2O6P/c34-30(35)20-21-32-31(36)29(22-24-16-18-26(19-17-24)25-10-4-1-5-11-25)33-23-40(37,38-27-12-6-2-7-13-27)39-28-14-8-3-9-15-28/h1-19,29,33H,20-23H2,(H,32,36)(H,34,35)/t29-/m0/s1

InChIKey

JTQWXNZXTRVPHN-LJAQVGFWSA-N

Compound name

3-[[(2S)-2-(diphenoxyphosphorylmethylamino)-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

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]+	559.19924	230.9
[M+Na]+	581.18118	228.5
[M-H]-	557.18468	238.5
[M+NH4]+	576.22578	231.4
[M+K]+	597.15512	225.4
[M+H-H2O]+	541.18922	215.6
[M+HCOO]-	603.19016	253.5
[M+CH3COO]-	617.20581	252.6
[M+Na-2H]-	579.16663	229.4
[M]+	558.19141	230.9
[M]-	558.19251	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.19924

230.9

[M+Na]+

581.18118

228.5

[M-H]-

557.18468

238.5

[M+NH4]+

576.22578

231.4

[M+K]+

597.15512

225.4

[M+H-H2O]+

541.18922

215.6

[M+HCOO]-

603.19016

253.5

[M+CH3COO]-

617.20581

252.6

[M+Na-2H]-

579.16663

229.4

[M]+

558.19141

230.9

[M]-

558.19251

230.9

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

Cgs-25462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe