PubChemLite - Bis-ans (C32H24N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=C3C(=C(C=C2)C4=C5C=CC=C(C5=C(C=C4)NC6=CC=CC=C6)S(=O)(=O)O)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C32H24N2O6S2/c35-41(36,37)29-15-7-13-25-23(17-19-27(31(25)29)33-21-9-3-1-4-10-21)24-18-20-28(34-22-11-5-2-6-12-22)32-26(24)14-8-16-30(32)42(38,39)40/h1-20,33-34H,(H,35,36,37)(H,38,39,40)

InChIKey

SBYQPEKNMQWJQO-UHFFFAOYSA-N

Compound name

8-anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic 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]+	597.11488	232.4
[M+Na]+	619.09682	238.5
[M-H]-	595.10032	242.2
[M+NH4]+	614.14142	234.3
[M+K]+	635.07076	231.4
[M+H-H2O]+	579.10486	221.8
[M+HCOO]-	641.10580	240.9
[M+CH3COO]-	655.12145	237.4
[M+Na-2H]-	617.08227	242.8
[M]+	596.10705	235.7
[M]-	596.10815	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.11488

232.4

[M+Na]+

619.09682

238.5

[M-H]-

595.10032

242.2

[M+NH4]+

614.14142

234.3

[M+K]+

635.07076

231.4

[M+H-H2O]+

579.10486

221.8

[M+HCOO]-

641.10580

240.9

[M+CH3COO]-

655.12145

237.4

[M+Na-2H]-

617.08227

242.8

[M]+

596.10705

235.7

[M]-

596.10815

235.7

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

Bis-ans

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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