PubChemLite - Aurasperone e (C32H28O11)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C(C5=C(C6=C(C=C5C=C4OC)OC(CC6=O)(C)O)O)OC)O

InChI

InChI=1S/C32H28O11/c1-13-7-17(33)26-29(36)23-16(10-15(38-3)11-20(23)40-5)24(31(26)42-13)27-19(39-4)8-14-9-21-25(18(34)12-32(2,37)43-21)28(35)22(14)30(27)41-6/h7-11,35-37H,12H2,1-6H3

InChIKey

XQLGSHUQZMPBGG-UHFFFAOYSA-N

Compound name

10-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-7-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[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]+	589.17043	242.1
[M+Na]+	611.15237	259.4
[M+NH4]+	606.19697	247.7
[M+K]+	627.12631	251.3
[M-H]-	587.15587	248.7
[M+Na-2H]-	609.13782	243.8
[M]+	588.16260	246.9
[M]-	588.16370	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.17043

242.1

[M+Na]+

611.15237

259.4

[M+NH4]+

606.19697

247.7

[M+K]+

627.12631

251.3

[M-H]-

587.15587

248.7

[M+Na-2H]-

609.13782

243.8

[M]+

588.16260

246.9

[M]-

588.16370

246.9

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

Aurasperone e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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