PubChemLite - 3,3-(o-chlorobenzylidene)-bis-(4-hydroxybergapten) (C31H19ClO10)

Structural Information

Molecular Formula

SMILES

COC1=C2C=COC2=CC3=C1C(=C(C(=O)O3)C(C4=CC=CC=C4Cl)C5=C(C6=C(C=C7C(=C6OC)C=CO7)OC5=O)O)O

InChI

InChI=1S/C31H19ClO10/c1-37-28-14-7-9-39-17(14)11-19-22(28)26(33)24(30(35)41-19)21(13-5-3-4-6-16(13)32)25-27(34)23-20(42-31(25)36)12-18-15(8-10-40-18)29(23)38-2/h3-12,21,33-34H,1-2H3

InChIKey

IKFLZKRGLXUZGG-UHFFFAOYSA-N

Compound name

6-[(2-chlorophenyl)-(5-hydroxy-4-methoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one

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]+	587.07393	235.8
[M+Na]+	609.05587	250.0
[M-H]-	585.05937	253.0
[M+NH4]+	604.10047	241.0
[M+K]+	625.02981	251.9
[M+H-H2O]+	569.06391	229.0
[M+HCOO]-	631.06485	247.9
[M+CH3COO]-	645.08050	246.1
[M+Na-2H]-	607.04132	236.6
[M]+	586.06610	255.6
[M]-	586.06720	255.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.07393

235.8

[M+Na]+

609.05587

250.0

[M-H]-

585.05937

253.0

[M+NH4]+

604.10047

241.0

[M+K]+

625.02981

251.9

[M+H-H2O]+

569.06391

229.0

[M+HCOO]-

631.06485

247.9

[M+CH3COO]-

645.08050

246.1

[M+Na-2H]-

607.04132

236.6

[M]+

586.06610

255.6

[M]-

586.06720

255.6

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

3,3-(o-chlorobenzylidene)-bis-(4-hydroxybergapten)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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