PubChemLite - Aurasperone d (C31H24O10)

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=C6O)OC)O)C(=O)C=C(O5)C)OC

InChI

InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3

InChIKey

DVSATZLPJVYIRI-UHFFFAOYSA-N

Compound name

7-(5,6-dihydroxy-8-methoxy-2-methyl-4-oxobenzo[g]chromen-10-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]+	557.14424	237.7
[M+Na]+	579.12618	258.3
[M+NH4]+	574.17078	242.8
[M+K]+	595.10012	250.5
[M-H]-	555.12968	245.6
[M+Na-2H]-	577.11163	240.6
[M]+	556.13641	243.4
[M]-	556.13751	243.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.14424

237.7

[M+Na]+

579.12618

258.3

[M+NH4]+

574.17078

242.8

[M+K]+

595.10012

250.5

[M-H]-

555.12968

245.6

[M+Na-2H]-

577.11163

240.6

[M]+

556.13641

243.4

[M]-

556.13751

243.4

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

Aurasperone d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe