PubChemLite - Deguelin (C23H22O6)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C

InChI

InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1

InChIKey

ORDAZKGHSNRHTD-UXHICEINSA-N

Compound name

(1S,14S)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-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]+	395.14891	191.7
[M+Na]+	417.13085	201.2
[M-H]-	393.13435	200.6
[M+NH4]+	412.17545	205.0
[M+K]+	433.10479	201.3
[M+H-H2O]+	377.13889	181.5
[M+HCOO]-	439.13983	202.2
[M+CH3COO]-	453.15548	202.0
[M+Na-2H]-	415.11630	198.2
[M]+	394.14108	197.7
[M]-	394.14218	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.14891

191.7

[M+Na]+

417.13085

201.2

[M-H]-

393.13435

200.6

[M+NH4]+

412.17545

205.0

[M+K]+

433.10479

201.3

[M+H-H2O]+

377.13889

181.5

[M+HCOO]-

439.13983

202.2

[M+CH3COO]-

453.15548

202.0

[M+Na-2H]-

415.11630

198.2

[M]+

394.14108

197.7

[M]-

394.14218

197.7

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

Deguelin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe