PubChemLite - 2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid (C23H24O12S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CC2=CC(=C(C(=C2C)CC3=CC(=C(C=C3C)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)

InChIKey

ACZKMKGNTMOPBD-UHFFFAOYSA-N

Compound name

2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic 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]+	589.05025	222.0
[M+Na]+	611.03219	224.8
[M-H]-	587.03569	221.5
[M+NH4]+	606.07679	220.3
[M+K]+	627.00613	218.7
[M+H-H2O]+	571.04023	214.1
[M+HCOO]-	633.04117	217.9
[M+CH3COO]-	647.05682	241.9
[M+Na-2H]-	609.01764	226.3
[M]+	588.04242	226.9
[M]-	588.04352	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.05025

222.0

[M+Na]+

611.03219

224.8

[M-H]-

587.03569

221.5

[M+NH4]+

606.07679

220.3

[M+K]+

627.00613

218.7

[M+H-H2O]+

571.04023

214.1

[M+HCOO]-

633.04117

217.9

[M+CH3COO]-

647.05682

241.9

[M+Na-2H]-

609.01764

226.3

[M]+

588.04242

226.9

[M]-

588.04352

226.9

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

2-hydroxy-3,5-bis[(4-hydroxy-2-methyl-5-sulfophenyl)methyl]-4-methylbenzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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