PubChemLite - 60275-11-8 (C35H30N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC2=CC3=C(C=C2)C(=C4C=CC(=NC5=C(C=CC=C5C)C)C=C4O3)C6=CC=CC=C6S(=O)(=O)O

InChI

InChI=1S/C35H30N2O4S/c1-21-9-7-10-22(2)34(21)36-25-15-17-27-30(19-25)41-31-20-26(37-35-23(3)11-8-12-24(35)4)16-18-28(31)33(27)29-13-5-6-14-32(29)42(38,39)40/h5-20,36H,1-4H3,(H,38,39,40)

InChIKey

XECPZCIPBHMXQF-UHFFFAOYSA-N

Compound name

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]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]+	575.19988	244.1
[M+Na]+	597.18182	252.5
[M-H]-	573.18532	258.7
[M+NH4]+	592.22642	247.8
[M+K]+	613.15576	246.5
[M+H-H2O]+	557.18986	231.0
[M+HCOO]-	619.19080	257.9
[M+CH3COO]-	633.20645	250.8
[M+Na-2H]-	595.16727	247.1
[M]+	574.19205	249.4
[M]-	574.19315	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.19988

244.1

[M+Na]+

597.18182

252.5

[M-H]-

573.18532

258.7

[M+NH4]+

592.22642

247.8

[M+K]+

613.15576

246.5

[M+H-H2O]+

557.18986

231.0

[M+HCOO]-

619.19080

257.9

[M+CH3COO]-

633.20645

250.8

[M+Na-2H]-

595.16727

247.1

[M]+

574.19205

249.4

[M]-

574.19315

249.4

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

60275-11-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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