PubChemLite - Chembl263272 (C32H22O12S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)OC5=CC6=C(C=CC=C6S(=O)(=O)O)C=C5)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C32H22O12S4/c33-45(34,35)31-5-1-3-23-7-13-25(19-29(23)31)43-47(39,40)27-15-9-21(10-16-27)22-11-17-28(18-12-22)48(41,42)44-26-14-8-24-4-2-6-32(30(24)20-26)46(36,37)38/h1-20H,(H,33,34,35)(H,36,37,38)

InChIKey

GZCYBDFWBVGHQQ-UHFFFAOYSA-N

Compound name

7-[4-[4-(8-sulfonaphthalen-2-yl)oxysulfonylphenyl]phenyl]sulfonyloxynaphthalene-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]+	727.00668	259.0
[M+Na]+	748.98862	261.5
[M-H]-	724.99212	264.2
[M+NH4]+	744.03322	254.7
[M+K]+	764.96256	256.7
[M+H-H2O]+	708.99666	249.5
[M+HCOO]-	770.99760	255.4
[M+CH3COO]-	785.01325	261.2
[M+Na-2H]-	746.97407	277.1
[M]+	725.99885	263.7
[M]-	725.99995	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.00668

259.0

[M+Na]+

748.98862

261.5

[M-H]-

724.99212

264.2

[M+NH4]+

744.03322

254.7

[M+K]+

764.96256

256.7

[M+H-H2O]+

708.99666

249.5

[M+HCOO]-

770.99760

255.4

[M+CH3COO]-

785.01325

261.2

[M+Na-2H]-

746.97407

277.1

[M]+

725.99885

263.7

[M]-

725.99995

263.7

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

Chembl263272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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