PubChemLite - 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl naphthalenesulfonate (C35H22O9S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)OC3=CC=C(C=C3)C(C4=C(C5=CC=CC=C5OC4=O)O)C6=C(C7=CC=CC=C7OC6=O)O

InChI

InChI=1S/C35H22O9S/c36-32-24-11-3-5-13-26(24)42-34(38)30(32)29(31-33(37)25-12-4-6-14-27(25)43-35(31)39)21-16-18-22(19-17-21)44-45(40,41)28-15-7-9-20-8-1-2-10-23(20)28/h1-19,29,36-37H

InChIKey

FIQIOWOINQKGJL-UHFFFAOYSA-N

Compound name

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] naphthalene-1-sulfonate

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]+	619.10573	242.8
[M+Na]+	641.08767	250.6
[M-H]-	617.09117	256.6
[M+NH4]+	636.13227	242.1
[M+K]+	657.06161	250.0
[M+H-H2O]+	601.09571	229.4
[M+HCOO]-	663.09665	251.5
[M+CH3COO]-	677.11230	248.7
[M+Na-2H]-	639.07312	248.9
[M]+	618.09790	251.0
[M]-	618.09900	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.10573

242.8

[M+Na]+

641.08767

250.6

[M-H]-

617.09117

256.6

[M+NH4]+

636.13227

242.1

[M+K]+

657.06161

250.0

[M+H-H2O]+

601.09571

229.4

[M+HCOO]-

663.09665

251.5

[M+CH3COO]-

677.11230

248.7

[M+Na-2H]-

639.07312

248.9

[M]+

618.09790

251.0

[M]-

618.09900

251.0

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 naphthalenesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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