PubChemLite - 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl 4-methylbenzenesulfonate (C32H22O9S)

Structural Information

Molecular Formula

SMILES

CC1=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/C32H22O9S/c1-18-10-16-21(17-11-18)42(37,38)41-20-14-12-19(13-15-20)26(27-29(33)22-6-2-4-8-24(22)39-31(27)35)28-30(34)23-7-3-5-9-25(23)40-32(28)36/h2-17,26,33-34H,1H3

InChIKey

KZXOPGRIVOEPLU-UHFFFAOYSA-N

Compound name

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

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]+	583.10573	236.8
[M+Na]+	605.08767	245.4
[M-H]-	581.09117	250.7
[M+NH4]+	600.13227	237.2
[M+K]+	621.06161	244.5
[M+H-H2O]+	565.09571	224.4
[M+HCOO]-	627.09665	247.3
[M+CH3COO]-	641.11230	243.8
[M+Na-2H]-	603.07312	241.4
[M]+	582.09790	246.0
[M]-	582.09900	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.10573

236.8

[M+Na]+

605.08767

245.4

[M-H]-

581.09117

250.7

[M+NH4]+

600.13227

237.2

[M+K]+

621.06161

244.5

[M+H-H2O]+

565.09571

224.4

[M+HCOO]-

627.09665

247.3

[M+CH3COO]-

641.11230

243.8

[M+Na-2H]-

603.07312

241.4

[M]+

582.09790

246.0

[M]-

582.09900

246.0

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-methylbenzenesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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