PubChemLite - Rubasperone a (C31H24O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=CC(=C3C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O)OC

InChI

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

InChIKey

IPLCYZORHREOKF-UHFFFAOYSA-N

Compound name

5,8-dihydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6-methoxy-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.

Rubasperone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe