PubChemLite - 4-(amino-hydroxy-methyl-oxo-[?]yl)oxybenzenesulfonic acid (C23H16N2O6S)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C=C2C3=CC=CC=C3C(=O)C4=C2C1=C(C=C4N)OC5=CC=C(C=C5)S(=O)(=O)O

InChI

InChI=1S/C23H16N2O6S/c1-25-19(26)10-16-14-4-2-3-5-15(14)23(27)21-17(24)11-18(22(25)20(16)21)31-12-6-8-13(9-7-12)32(28,29)30/h2-11H,24H2,1H3,(H,28,29,30)

InChIKey

BWNPAOPKAXUWKU-UHFFFAOYSA-N

Compound name

4-[(10-amino-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-12-yl)oxy]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]+	449.08018	203.9
[M+Na]+	471.06212	214.0
[M-H]-	447.06562	209.9
[M+NH4]+	466.10672	213.7
[M+K]+	487.03606	208.7
[M+H-H2O]+	431.07016	194.6
[M+HCOO]-	493.07110	214.8
[M+CH3COO]-	507.08675	212.5
[M+Na-2H]-	469.04757	210.0
[M]+	448.07235	210.3
[M]-	448.07345	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.08018

203.9

[M+Na]+

471.06212

214.0

[M-H]-

447.06562

209.9

[M+NH4]+

466.10672

213.7

[M+K]+

487.03606

208.7

[M+H-H2O]+

431.07016

194.6

[M+HCOO]-

493.07110

214.8

[M+CH3COO]-

507.08675

212.5

[M+Na-2H]-

469.04757

210.0

[M]+

448.07235

210.3

[M]-

448.07345

210.3

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

4-(amino-hydroxy-methyl-oxo-[?]yl)oxybenzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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