PubChemLite - Aurasperone b (C32H30O12)

Structural Information

Molecular Formula

SMILES

CC1(CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O

InChI

InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3

InChIKey

VIFQAHKDYKZMMS-UHFFFAOYSA-N

Compound name

7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5-dihydroxy-6,8-dimethoxy-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]+	607.18098	243.0
[M+Na]+	629.16292	252.4
[M-H]-	605.16642	250.3
[M+NH4]+	624.20752	247.9
[M+K]+	645.13686	255.3
[M+H-H2O]+	589.17096	230.7
[M+HCOO]-	651.17190	247.2
[M+CH3COO]-	665.18755	265.1
[M+Na-2H]-	627.14837	257.2
[M]+	606.17315	254.8
[M]-	606.17425	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.18098

243.0

[M+Na]+

629.16292

252.4

[M-H]-

605.16642

250.3

[M+NH4]+

624.20752

247.9

[M+K]+

645.13686

255.3

[M+H-H2O]+

589.17096

230.7

[M+HCOO]-

651.17190

247.2

[M+CH3COO]-

665.18755

265.1

[M+Na-2H]-

627.14837

257.2

[M]+

606.17315

254.8

[M]-

606.17425

254.8

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

Aurasperone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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