PubChemLite - Ru85053 (C33H35N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CC1=CC(=C(C=C1)CC(=O)O)C(=O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29-/m0/s1

InChIKey

CEKLBQMULVLLTD-VMPREFPWSA-N

Compound name

5-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-(carboxymethyl)benzoic 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]+	586.25478	239.1
[M+Na]+	608.23672	236.2
[M-H]-	584.24022	247.1
[M+NH4]+	603.28132	237.1
[M+K]+	624.21066	240.2
[M+H-H2O]+	568.24476	228.0
[M+HCOO]-	630.24570	249.9
[M+CH3COO]-	644.26135	258.2
[M+Na-2H]-	606.22217	232.1
[M]+	585.24695	233.2
[M]-	585.24805	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.25478

239.1

[M+Na]+

608.23672

236.2

[M-H]-

584.24022

247.1

[M+NH4]+

603.28132

237.1

[M+K]+

624.21066

240.2

[M+H-H2O]+

568.24476

228.0

[M+HCOO]-

630.24570

249.9

[M+CH3COO]-

644.26135

258.2

[M+Na-2H]-

606.22217

232.1

[M]+

585.24695

233.2

[M]-

585.24805

233.2

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

Ru85053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe