PubChemLite - Chembl2152441 (C32H26O11)

Structural Information

Molecular Formula

SMILES

CC1CC2=C(C=C(C=C2C(=O)O1)OC)C3=CC(=C4C(=C3OC)C(=C5C(=C4O)OC6=C(C5=O)C=C(C=C6C(=O)O)C)OC)O

InChI

InChI=1S/C32H26O11/c1-12-6-19-25(34)24-29(41-5)23-22(26(35)30(24)43-27(19)20(7-12)31(36)37)21(33)11-17(28(23)40-4)16-9-14(39-3)10-18-15(16)8-13(2)42-32(18)38/h6-7,9-11,13,33,35H,8H2,1-5H3,(H,36,37)

InChIKey

LERCZBSIEBJUJE-UHFFFAOYSA-N

Compound name

6,7-dihydroxy-10,11-dimethoxy-9-(7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-5-yl)-2-methyl-12-oxobenzo[b]xanthene-4-carboxylic acid

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]+	587.15478	241.5
[M+Na]+	609.13672	250.7
[M-H]-	585.14022	250.5
[M+NH4]+	604.18132	243.7
[M+K]+	625.11066	252.6
[M+H-H2O]+	569.14476	228.8
[M+HCOO]-	631.14570	249.1
[M+CH3COO]-	645.16135	264.9
[M+Na-2H]-	607.12217	241.0
[M]+	586.14695	253.4
[M]-	586.14805	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.15478

241.5

[M+Na]+

609.13672

250.7

[M-H]-

585.14022

250.5

[M+NH4]+

604.18132

243.7

[M+K]+

625.11066

252.6

[M+H-H2O]+

569.14476

228.8

[M+HCOO]-

631.14570

249.1

[M+CH3COO]-

645.16135

264.9

[M+Na-2H]-

607.12217

241.0

[M]+

586.14695

253.4

[M]-

586.14805

253.4

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

Chembl2152441

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe