PubChemLite - Chembl2152440 (C31H24O11)

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)O)O

InChI

InChI=1S/C31H24O11/c1-11-5-18-24(33)23-25(34)22-21(26(35)29(23)42-27(18)19(6-11)30(36)37)20(32)10-16(28(22)40-4)15-8-13(39-3)9-17-14(15)7-12(2)41-31(17)38/h5-6,8-10,12,32,34-35H,7H2,1-4H3,(H,36,37)

InChIKey

GBFOEXMORHPKOK-UHFFFAOYSA-N

Compound name

6,7,11-trihydroxy-10-methoxy-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]+	573.13912	237.2
[M+Na]+	595.12106	246.5
[M-H]-	571.12456	245.2
[M+NH4]+	590.16566	239.4
[M+K]+	611.09500	248.0
[M+H-H2O]+	555.12910	225.1
[M+HCOO]-	617.13004	243.8
[M+CH3COO]-	631.14569	260.8
[M+Na-2H]-	593.10651	236.9
[M]+	572.13129	247.4
[M]-	572.13239	247.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.13912

237.2

[M+Na]+

595.12106

246.5

[M-H]-

571.12456

245.2

[M+NH4]+

590.16566

239.4

[M+K]+

611.09500

248.0

[M+H-H2O]+

555.12910

225.1

[M+HCOO]-

617.13004

243.8

[M+CH3COO]-

631.14569

260.8

[M+Na-2H]-

593.10651

236.9

[M]+

572.13129

247.4

[M]-

572.13239

247.4

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

Chembl2152440

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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