PubChemLite - 6252-76-2 (C34H26N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC2=CC3=C(C=C2)C(=C4C=CC(=NC5=C(C=C(C=C5)S(=O)(=O)O)C)C=C4O3)C6=CC=CC=C6C(=O)O

InChI

InChI=1S/C34H26N2O6S/c1-20-7-3-6-10-29(20)35-22-11-14-27-31(18-22)42-32-19-23(36-30-16-13-24(17-21(30)2)43(39,40)41)12-15-28(32)33(27)25-8-4-5-9-26(25)34(37)38/h3-19,35H,1-2H3,(H,37,38)(H,39,40,41)

InChIKey

XRRSHJUXSQSJHZ-UHFFFAOYSA-N

Compound name

2-[3-(2-methylanilino)-6-(2-methyl-4-sulfophenyl)iminoxanthen-9-yl]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]+	591.15848	241.0
[M+Na]+	613.14042	247.4
[M-H]-	589.14392	254.0
[M+NH4]+	608.18502	242.5
[M+K]+	629.11436	243.1
[M+H-H2O]+	573.14846	228.4
[M+HCOO]-	635.14940	253.1
[M+CH3COO]-	649.16505	246.7
[M+Na-2H]-	611.12587	245.2
[M]+	590.15065	245.5
[M]-	590.15175	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.15848

241.0

[M+Na]+

613.14042

247.4

[M-H]-

589.14392

254.0

[M+NH4]+

608.18502

242.5

[M+K]+

629.11436

243.1

[M+H-H2O]+

573.14846

228.4

[M+HCOO]-

635.14940

253.1

[M+CH3COO]-

649.16505

246.7

[M+Na-2H]-

611.12587

245.2

[M]+

590.15065

245.5

[M]-

590.15175

245.5

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

6252-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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