PubChemLite - (+)-12a-hydroxyerythynone (C24H24O8)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C3C(=CC(=C2O1)OC)C(=O)C4(C(O3)COC5=CC(=C(C=C54)OC)OC)O)C

InChI

InChI=1S/C24H24O8/c1-23(2)7-6-12-20-13(8-18(29-5)21(12)32-23)22(25)24(26)14-9-16(27-3)17(28-4)10-15(14)30-11-19(24)31-20/h6-10,19,26H,11H2,1-5H3

InChIKey

VSSFKDAMVNYAEJ-UHFFFAOYSA-N

Compound name

14-hydroxy-10,17,18-trimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-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]+	441.15441	201.1
[M+Na]+	463.13635	211.2
[M-H]-	439.13985	209.0
[M+NH4]+	458.18095	213.9
[M+K]+	479.11029	212.5
[M+H-H2O]+	423.14439	190.9
[M+HCOO]-	485.14533	209.7
[M+CH3COO]-	499.16098	210.7
[M+Na-2H]-	461.12180	208.2
[M]+	440.14658	209.8
[M]-	440.14768	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15441

201.1

[M+Na]+

463.13635

211.2

[M-H]-

439.13985

209.0

[M+NH4]+

458.18095

213.9

[M+K]+

479.11029

212.5

[M+H-H2O]+

423.14439

190.9

[M+HCOO]-

485.14533

209.7

[M+CH3COO]-

499.16098

210.7

[M+Na-2H]-

461.12180

208.2

[M]+

440.14658

209.8

[M]-

440.14768

209.8

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

(+)-12a-hydroxyerythynone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe