PubChemLite - 3-deoxydigitoxigenin (C23H34O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C

InChI

InChI=1S/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h13,16-19,25H,3-12,14H2,1-2H3/t16-,17+,18-,19+,21-,22+,23-/m0/s1

InChIKey

ITRLYOYEKVDKEE-MITUEXOSSA-N

Compound name

3-[(5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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]+	359.25808	190.0
[M+Na]+	381.24002	197.4
[M+NH4]+	376.28462	203.5
[M+K]+	397.21396	188.6
[M-H]-	357.24352	194.6
[M+Na-2H]-	379.22547	192.4
[M]+	358.25025	192.6
[M]-	358.25135	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.25808

190.0

[M+Na]+

381.24002

197.4

[M+NH4]+

376.28462

203.5

[M+K]+

397.21396

188.6

[M-H]-

357.24352

194.6

[M+Na-2H]-

379.22547

192.4

[M]+

358.25025

192.6

[M]-

358.25135

192.6

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

3-deoxydigitoxigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe