PubChemLite - 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl 4-bromobenzoate (C32H19BrO8)

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)Br)C5=C(C6=CC=CC=C6OC5=O)O)O

InChI

InChI=1S/C32H19BrO8/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

NBRDVIWGNPLDGB-UHFFFAOYSA-N

Compound name

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

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]+	611.03358	241.4
[M+Na]+	633.01552	250.1
[M-H]-	609.01902	256.4
[M+NH4]+	628.06012	244.0
[M+K]+	648.98946	244.0
[M+H-H2O]+	593.02356	234.8
[M+HCOO]-	655.02450	253.4
[M+CH3COO]-	669.04015	249.3
[M+Na-2H]-	631.00097	243.0
[M]+	610.02575	264.3
[M]-	610.02685	264.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.03358

241.4

[M+Na]+

633.01552

250.1

[M-H]-

609.01902

256.4

[M+NH4]+

628.06012

244.0

[M+K]+

648.98946

244.0

[M+H-H2O]+

593.02356

234.8

[M+HCOO]-

655.02450

253.4

[M+CH3COO]-

669.04015

249.3

[M+Na-2H]-

631.00097

243.0

[M]+

610.02575

264.3

[M]-

610.02685

264.3

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-bromobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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