PubChemLite - 117690-45-6 (C22H18N2O16S5)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)S(=O)(=O)O)S(=O)(=O)O)C=C1S(=O)(=O)CCOS(=O)(=O)O

InChI

InChI=1S/C22H18N2O16S5/c25-21-16-4-3-15(42(28,29)30)10-13(16)11-19(43(31,32)33)20(21)24-23-18-6-1-12-9-14(2-5-17(12)22(18)44(34,35)36)41(26,27)8-7-40-45(37,38)39/h1-6,9-11,25H,7-8H2,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)

InChIKey

PVPCOTDNDOJPSN-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-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]+	726.93324	223.7
[M+Na]+	748.91518	237.6
[M-H]-	724.91868	227.3
[M+NH4]+	743.95978	230.2
[M+K]+	764.88912	223.1
[M+H-H2O]+	708.92322	214.9
[M+HCOO]-	770.92416	232.2
[M+CH3COO]-	784.93981	261.7
[M+Na-2H]-	746.90063	240.9
[M]+	725.92541	254.6
[M]-	725.92651	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.93324

223.7

[M+Na]+

748.91518

237.6

[M-H]-

724.91868

227.3

[M+NH4]+

743.95978

230.2

[M+K]+

764.88912

223.1

[M+H-H2O]+

708.92322

214.9

[M+HCOO]-

770.92416

232.2

[M+CH3COO]-

784.93981

261.7

[M+Na-2H]-

746.90063

240.9

[M]+

725.92541

254.6

[M]-

725.92651

254.6

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

117690-45-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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