Aurasperone a (C32H26O10)

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)C=C(O5)C)OC

InChI

InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3

InChIKey

QAHRSPAZSGMZMT-UHFFFAOYSA-N

Compound name

5-hydroxy-7-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-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]+	571.159876	243.8
[M+Na]+	593.141818	256.7
[M-H]-	569.145324	255.3
[M+NH4]+	588.186423	247.9
[M+K]+	609.115758	257.8
[M+H-H2O]+	553.149860	229.8
[M+HCOO]-	615.150801	257.5
[M+CH3COO]-	629.166451	252.1
[M+Na-2H]-	591.127266	245.9
[M]+	570.15205142	260.5
[M]-	570.15314858	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.159876

243.8

[M+Na]+

593.141818

256.7

[M-H]-

569.145324

255.3

[M+NH4]+

588.186423

247.9

[M+K]+

609.115758

257.8

[M+H-H2O]+

553.149860

229.8

[M+HCOO]-

615.150801

257.5

[M+CH3COO]-

629.166451

252.1

[M+Na-2H]-

591.127266

245.9

[M]+

570.15205142

260.5

[M]-

570.15314858

260.5

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

Aurasperone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe