PubChemLite - Aurasperone c (C31H28O12)

Structural Information

Molecular Formula

SMILES

CC1(CC(=O)C2=C(C3=C(C(=C(C=C3C=C2O1)O)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O)O

InChI

InChI=1S/C31H28O12/c1-30(37)10-16(33)23-19(42-30)7-12-6-15(32)24(28(41-5)20(12)26(23)35)22-14-8-13(39-3)9-18(40-4)21(14)27(36)25-17(34)11-31(2,38)43-29(22)25/h6-9,32,35-38H,10-11H2,1-5H3

InChIKey

BAIJEJFONPISHA-UHFFFAOYSA-N

Compound name

7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5,8-trihydroxy-6-methoxy-2-methyl-3H-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]+	593.16538	239.7
[M+Na]+	615.14732	249.1
[M-H]-	591.15082	245.9
[M+NH4]+	610.19192	244.5
[M+K]+	631.12126	251.6
[M+H-H2O]+	575.15536	227.9
[M+HCOO]-	637.15630	242.8
[M+CH3COO]-	651.17195	261.1
[M+Na-2H]-	613.13277	253.6
[M]+	592.15755	249.8
[M]-	592.15865	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.16538

239.7

[M+Na]+

615.14732

249.1

[M-H]-

591.15082

245.9

[M+NH4]+

610.19192

244.5

[M+K]+

631.12126

251.6

[M+H-H2O]+

575.15536

227.9

[M+HCOO]-

637.15630

242.8

[M+CH3COO]-

651.17195

261.1

[M+Na-2H]-

613.13277

253.6

[M]+

592.15755

249.8

[M]-

592.15865

249.8

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

Aurasperone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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