PubChemLite - 1,2-benzisothiazole-2(3h)-carboxylic acid, 3,3-bis(4-hydroxy-3,5-dimethoxyphenyl)-, 2-(methylsulfonyl)ethyl ester, 1,1-dioxide (C27H29NO12S2)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2(C3=CC=CC=C3S(=O)(=O)N2C(=O)OCCS(=O)(=O)C)C4=CC(=C(C(=C4)OC)O)OC

InChI

InChI=1S/C27H29NO12S2/c1-36-19-12-16(13-20(37-2)24(19)29)27(17-14-21(38-3)25(30)22(15-17)39-4)18-8-6-7-9-23(18)42(34,35)28(27)26(31)40-10-11-41(5,32)33/h6-9,12-15,29-30H,10-11H2,1-5H3

InChIKey

KVGCVFNITCGHPC-UHFFFAOYSA-N

Compound name

2-methylsulfonylethyl 3,3-bis(4-hydroxy-3,5-dimethoxyphenyl)-1,1-dioxo-1,2-benzothiazole-2-carboxylate

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]+	624.12038	232.9
[M+Na]+	646.10232	239.0
[M-H]-	622.10582	238.9
[M+NH4]+	641.14692	238.5
[M+K]+	662.07626	238.3
[M+H-H2O]+	606.11036	227.0
[M+HCOO]-	668.11130	238.5
[M+CH3COO]-	682.12695	253.0
[M+Na-2H]-	644.08777	237.3
[M]+	623.11255	248.8
[M]-	623.11365	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.12038

232.9

[M+Na]+

646.10232

239.0

[M-H]-

622.10582

238.9

[M+NH4]+

641.14692

238.5

[M+K]+

662.07626

238.3

[M+H-H2O]+

606.11036

227.0

[M+HCOO]-

668.11130

238.5

[M+CH3COO]-

682.12695

253.0

[M+Na-2H]-

644.08777

237.3

[M]+

623.11255

248.8

[M]-

623.11365

248.8

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

1,2-benzisothiazole-2(3h)-carboxylic acid, 3,3-bis(4-hydroxy-3,5-dimethoxyphenyl)-, 2-(methylsulfonyl)ethyl ester, 1,1-dioxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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