PubChemLite - 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl 4-methoxybenzenesulfonate (C32H22O10S)

Structural Information

Molecular Formula

SMILES

COC1=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/C32H22O10S/c1-39-19-14-16-21(17-15-19)43(37,38)42-20-12-10-18(11-13-20)26(27-29(33)22-6-2-4-8-24(22)40-31(27)35)28-30(34)23-7-3-5-9-25(23)41-32(28)36/h2-17,26,33-34H,1H3

InChIKey

KGWMNATVNNQLBR-UHFFFAOYSA-N

Compound name

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

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]+	599.10068	238.8
[M+Na]+	621.08262	246.8
[M-H]-	597.08612	252.5
[M+NH4]+	616.12722	238.3
[M+K]+	637.05656	247.0
[M+H-H2O]+	581.09066	226.1
[M+HCOO]-	643.09160	249.3
[M+CH3COO]-	657.10725	245.5
[M+Na-2H]-	619.06807	243.9
[M]+	598.09285	249.2
[M]-	598.09395	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.10068

238.8

[M+Na]+

621.08262

246.8

[M-H]-

597.08612

252.5

[M+NH4]+

616.12722

238.3

[M+K]+

637.05656

247.0

[M+H-H2O]+

581.09066

226.1

[M+HCOO]-

643.09160

249.3

[M+CH3COO]-

657.10725

245.5

[M+Na-2H]-

619.06807

243.9

[M]+

598.09285

249.2

[M]-

598.09395

249.2

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-oxochromen-3-yl)methyl]phenyl 4-methoxybenzenesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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