PubChemLite - Aurasperone f (C31H26O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C(C=C5C=C6C(=C(C5=C4OC)O)C(=O)CC(O6)(C)O)O)O

InChI

InChI=1S/C31H26O11/c1-12-6-16(32)26-28(36)22-15(9-14(38-3)10-19(22)39-4)23(30(26)41-12)25-17(33)7-13-8-20-24(18(34)11-31(2,37)42-20)27(35)21(13)29(25)40-5/h6-10,33,35-37H,11H2,1-5H3

InChIKey

COAWIYTXRNAXHF-UHFFFAOYSA-N

Compound name

5-hydroxy-6,8-dimethoxy-2-methyl-10-(2,5,8-trihydroxy-6-methoxy-2-methyl-4-oxo-3H-benzo[g]chromen-7-yl)benzo[g]chromen-4-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]+	575.15478	239.1
[M+Na]+	597.13672	249.8
[M-H]-	573.14022	247.3
[M+NH4]+	592.18132	243.5
[M+K]+	613.11066	251.4
[M+H-H2O]+	557.14476	226.4
[M+HCOO]-	619.14570	246.3
[M+CH3COO]-	633.16135	245.8
[M+Na-2H]-	595.12217	241.1
[M]+	574.14695	251.0
[M]-	574.14805	251.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.15478

239.1

[M+Na]+

597.13672

249.8

[M-H]-

573.14022

247.3

[M+NH4]+

592.18132

243.5

[M+K]+

613.11066

251.4

[M+H-H2O]+

557.14476

226.4

[M+HCOO]-

619.14570

246.3

[M+CH3COO]-

633.16135

245.8

[M+Na-2H]-

595.12217

241.1

[M]+

574.14695

251.0

[M]-

574.14805

251.0

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

Aurasperone f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe