PubChemLite - Nsc642015 (C31H21NO7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=CC=C2C(=O)C(C3C4=CC=CC=C4C(=O)O3)C(=O)C(=O)NC5=CC=CC=C5C(=O)O

InChI

InChI=1S/C31H21NO7/c33-26(20-13-5-4-12-19(20)18-10-2-1-3-11-18)25(28-21-14-6-7-15-22(21)31(38)39-28)27(34)29(35)32-24-17-9-8-16-23(24)30(36)37/h1-17,25,28H,(H,32,35)(H,36,37)

InChIKey

LAHGJCLPEBQCAA-UHFFFAOYSA-N

Compound name

2-[[2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)-4-(2-phenylphenyl)butanoyl]amino]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]+	520.13908	220.8
[M+Na]+	542.12102	222.7
[M-H]-	518.12452	233.1
[M+NH4]+	537.16562	224.5
[M+K]+	558.09496	220.7
[M+H-H2O]+	502.12906	210.5
[M+HCOO]-	564.13000	236.0
[M+CH3COO]-	578.14565	246.0
[M+Na-2H]-	540.10647	217.2
[M]+	519.13125	221.2
[M]-	519.13235	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.13908

220.8

[M+Na]+

542.12102

222.7

[M-H]-

518.12452

233.1

[M+NH4]+

537.16562

224.5

[M+K]+

558.09496

220.7

[M+H-H2O]+

502.12906

210.5

[M+HCOO]-

564.13000

236.0

[M+CH3COO]-

578.14565

246.0

[M+Na-2H]-

540.10647

217.2

[M]+

519.13125

221.2

[M]-

519.13235

221.2

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

Nsc642015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe