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	239.7
[M+Na]+	613.14042	256.8
[M+NH4]+	608.18502	245.4
[M+K]+	629.11436	246.2
[M-H]-	589.14392	250.3
[M+Na-2H]-	611.12587	249.9
[M]+	590.15065	245.9
[M]-	590.15175	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.15848

239.7

[M+Na]+

613.14042

256.8

[M+NH4]+

608.18502

245.4

[M+K]+

629.11436

246.2

[M-H]-

589.14392

250.3

[M+Na-2H]-

611.12587

249.9

[M]+

590.15065

245.9

[M]-

590.15175

245.9

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

Literature stripe

Patent stripe