PubChemLite - Benzenesulfonic acid, 5-(1,1-dimethylethyl)-2-((4-((4-(1,1-dimethylethyl)phenyl)amino)-9,10-dihydro-5,8-dihydroxy-9,10-dioxo-1-anthracenyl)amino)-, monosodium salt (C34H34N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C(C)(C)C)S(=O)(=O)O)C(=O)C5=C(C=CC(=C5C3=O)O)O

InChI

InChI=1S/C34H34N2O7S/c1-33(2,3)18-7-10-20(11-8-18)35-22-13-14-23(36-21-12-9-19(34(4,5)6)17-26(21)44(41,42)43)28-27(22)31(39)29-24(37)15-16-25(38)30(29)32(28)40/h7-17,35-38H,1-6H3,(H,41,42,43)

InChIKey

NIRHZLBTPCICCS-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-[[4-(4-tert-butylanilino)-5,8-dihydroxy-9,10-dioxoanthracen-1-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]+	615.21598	245.9
[M+Na]+	637.19792	250.2
[M-H]-	613.20142	252.4
[M+NH4]+	632.24252	247.3
[M+K]+	653.17186	246.6
[M+H-H2O]+	597.20596	236.2
[M+HCOO]-	659.20690	251.1
[M+CH3COO]-	673.22255	266.5
[M+Na-2H]-	635.18337	250.1
[M]+	614.20815	249.8
[M]-	614.20925	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.21598

245.9

[M+Na]+

637.19792

250.2

[M-H]-

613.20142

252.4

[M+NH4]+

632.24252

247.3

[M+K]+

653.17186

246.6

[M+H-H2O]+

597.20596

236.2

[M+HCOO]-

659.20690

251.1

[M+CH3COO]-

673.22255

266.5

[M+Na-2H]-

635.18337

250.1

[M]+

614.20815

249.8

[M]-

614.20925

249.8

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

Benzenesulfonic acid, 5-(1,1-dimethylethyl)-2-((4-((4-(1,1-dimethylethyl)phenyl)amino)-9,10-dihydro-5,8-dihydroxy-9,10-dioxo-1-anthracenyl)amino)-, monosodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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