PubChemLite - 3,3-(p-bromobenzylidene)-bis-(4-hydroxyisopimpinellin) (C33H23BrO12)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=C(C(=O)OC2=C(C3=C1C=CO3)OC)C(C4=CC=CC=C4Br)C5=C(C6=C(C7=C(C(=C6OC5=O)OC)OC=C7)OC)O)O

InChI

InChI=1S/C33H23BrO12/c1-39-24-14-9-11-43-26(14)30(41-3)28-20(24)22(35)18(32(37)45-28)17(13-7-5-6-8-16(13)34)19-23(36)21-25(40-2)15-10-12-44-27(15)31(42-4)29(21)46-33(19)38/h5-12,17,35-36H,1-4H3

InChIKey

BWPCROTXWJTSHL-UHFFFAOYSA-N

Compound name

6-[(2-bromophenyl)-(5-hydroxy-4,9-dimethoxy-7-oxofuro[3,2-g]chromen-6-yl)methyl]-5-hydroxy-4,9-dimethoxyfuro[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]+	691.04458	258.7
[M+Na]+	713.02652	270.8
[M-H]-	689.03002	276.6
[M+NH4]+	708.07112	262.3
[M+K]+	729.00046	271.2
[M+H-H2O]+	673.03456	256.3
[M+HCOO]-	735.03550	271.1
[M+CH3COO]-	749.05115	268.0
[M+Na-2H]-	711.01197	257.7
[M]+	690.03675	294.3
[M]-	690.03785	294.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.04458

258.7

[M+Na]+

713.02652

270.8

[M-H]-

689.03002

276.6

[M+NH4]+

708.07112

262.3

[M+K]+

729.00046

271.2

[M+H-H2O]+

673.03456

256.3

[M+HCOO]-

735.03550

271.1

[M+CH3COO]-

749.05115

268.0

[M+Na-2H]-

711.01197

257.7

[M]+

690.03675

294.3

[M]-

690.03785

294.3

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

3,3-(p-bromobenzylidene)-bis-(4-hydroxyisopimpinellin)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe