PubChemLite - 144790-60-3 (C32H24N2O16S6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C32H24N2O16S6/c35-51(36,33-23-7-1-21-13-27(53(39,40)41)17-31(29(21)15-23)55(45,46)47)25-9-3-19(4-10-25)20-5-11-26(12-6-20)52(37,38)34-24-8-2-22-14-28(54(42,43)44)18-32(30(22)16-24)56(48,49)50/h1-18,33-34H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)

InChIKey

ATGSWBBJPPRPGH-UHFFFAOYSA-N

Compound name

7-[[4-[4-[(6,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]phenyl]sulfonylamino]naphthalene-1,3-disulfonic 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]+	884.95228	249.1
[M+Na]+	906.93422	265.8
[M-H]-	882.93772	255.5
[M+NH4]+	901.97882	257.2
[M+K]+	922.90816	249.9
[M+H-H2O]+	866.94226	239.9
[M+HCOO]-	928.94320	258.6
[M+CH3COO]-	942.95885	261.4
[M+Na-2H]-	904.91967	266.1
[M]+	883.94445	288.0
[M]-	883.94555	288.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

884.95228

249.1

[M+Na]+

906.93422

265.8

[M-H]-

882.93772

255.5

[M+NH4]+

901.97882

257.2

[M+K]+

922.90816

249.9

[M+H-H2O]+

866.94226

239.9

[M+HCOO]-

928.94320

258.6

[M+CH3COO]-

942.95885

261.4

[M+Na-2H]-

904.91967

266.1

[M]+

883.94445

288.0

[M]-

883.94555

288.0

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

144790-60-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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