PubChemLite - 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl 4-chlorobenzoate (C32H19ClO8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)C(C3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)Cl)C5=C(C6=CC=CC=C6OC5=O)O)O

InChI

InChI=1S/C32H19ClO8/c33-19-13-9-18(10-14-19)30(36)39-20-15-11-17(12-16-20)25(26-28(34)21-5-1-3-7-23(21)40-31(26)37)27-29(35)22-6-2-4-8-24(22)41-32(27)38/h1-16,25,34-35H

InChIKey

PFWCOYNAASEYQD-UHFFFAOYSA-N

Compound name

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

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]+	567.08412	233.6
[M+Na]+	589.06606	243.1
[M-H]-	565.06956	247.6
[M+NH4]+	584.11066	235.2
[M+K]+	605.04000	241.0
[M+H-H2O]+	549.07410	220.8
[M+HCOO]-	611.07504	244.1
[M+CH3COO]-	625.09069	241.1
[M+Na-2H]-	587.05151	235.4
[M]+	566.07629	242.8
[M]-	566.07739	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.08412

233.6

[M+Na]+

589.06606

243.1

[M-H]-

565.06956

247.6

[M+NH4]+

584.11066

235.2

[M+K]+

605.04000

241.0

[M+H-H2O]+

549.07410

220.8

[M+HCOO]-

611.07504

244.1

[M+CH3COO]-

625.09069

241.1

[M+Na-2H]-

587.05151

235.4

[M]+

566.07629

242.8

[M]-

566.07739

242.8

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-chlorobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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