PubChemLite - [4-[bis(4-hydroxy-2-oxo-chromen-3-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate (C35H28O9S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C(C3=C(C4=CC=CC=C4OC3=O)O)C5=C(C6=CC=CC=C6OC5=O)O

InChI

InChI=1S/C35H28O9S/c1-35(2,3)21-14-18-23(19-15-21)45(40,41)44-22-16-12-20(13-17-22)28(29-31(36)24-8-4-6-10-26(24)42-33(29)38)30-32(37)25-9-5-7-11-27(25)43-34(30)39/h4-19,28,36-37H,1-3H3

InChIKey

ZOOHDSLQRHFBAZ-UHFFFAOYSA-N

Compound name

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate

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]+	625.15268	248.4
[M+Na]+	647.13462	255.6
[M-H]-	623.13812	261.7
[M+NH4]+	642.17922	247.1
[M+K]+	663.10856	255.5
[M+H-H2O]+	607.14266	235.9
[M+HCOO]-	669.14360	256.3
[M+CH3COO]-	683.15925	254.1
[M+Na-2H]-	645.12007	253.3
[M]+	624.14485	257.7
[M]-	624.14595	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.15268

248.4

[M+Na]+

647.13462

255.6

[M-H]-

623.13812

261.7

[M+NH4]+

642.17922

247.1

[M+K]+

663.10856

255.5

[M+H-H2O]+

607.14266

235.9

[M+HCOO]-

669.14360

256.3

[M+CH3COO]-

683.15925

254.1

[M+Na-2H]-

645.12007

253.3

[M]+

624.14485

257.7

[M]-

624.14595

257.7

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

[4-[bis(4-hydroxy-2-oxo-chromen-3-yl)methyl]phenyl] 4-tert-butylbenzenesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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