PubChemLite - Dtxsid50884074 (C24H18N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC2=C3C4=C(C=C2)N(C(=O)C=C4C5=CC=CC=C5C3=O)C)S(=O)(=O)O

InChI

InChI=1S/C24H18N2O5S/c1-13-7-8-17(20(11-13)32(29,30)31)25-18-9-10-19-22-16(12-21(27)26(19)2)14-5-3-4-6-15(14)24(28)23(18)22/h3-12,25H,1-2H3,(H,29,30,31)

InChIKey

UBBCSDOKROBQLR-UHFFFAOYSA-N

Compound name

5-methyl-2-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonic 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]+	447.10091	204.6
[M+Na]+	469.08285	214.7
[M-H]-	445.08635	211.0
[M+NH4]+	464.12745	215.0
[M+K]+	485.05679	208.6
[M+H-H2O]+	429.09089	195.2
[M+HCOO]-	491.09183	215.7
[M+CH3COO]-	505.10748	213.3
[M+Na-2H]-	467.06830	210.9
[M]+	446.09308	210.8
[M]-	446.09418	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.10091

204.6

[M+Na]+

469.08285

214.7

[M-H]-

445.08635

211.0

[M+NH4]+

464.12745

215.0

[M+K]+

485.05679

208.6

[M+H-H2O]+

429.09089

195.2

[M+HCOO]-

491.09183

215.7

[M+CH3COO]-

505.10748

213.3

[M+Na-2H]-

467.06830

210.9

[M]+

446.09308

210.8

[M]-

446.09418

210.8

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

Dtxsid50884074

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe