PubChemLite - Cardenolide (C23H34O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=CC(=O)OC4)CCC5[C@@]3(CCCC5)C

InChI

InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h13,16-20H,3-12,14H2,1-2H3/t16?,17-,18+,19+,20-,22-,23+/m0/s1

InChIKey

JIUWTCXNUNHEGP-GJHPUSIBSA-N

Compound name

3-[(8R,9S,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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]+	343.26318	187.4
[M+Na]+	365.24512	191.0
[M-H]-	341.24862	194.8
[M+NH4]+	360.28972	209.3
[M+K]+	381.21906	185.6
[M+H-H2O]+	325.25316	180.4
[M+HCOO]-	387.25410	195.6
[M+CH3COO]-	401.26975	195.7
[M+Na-2H]-	363.23057	183.8
[M]+	342.25535	178.8
[M]-	342.25645	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.26318

187.4

[M+Na]+

365.24512

191.0

[M-H]-

341.24862

194.8

[M+NH4]+

360.28972

209.3

[M+K]+

381.21906

185.6

[M+H-H2O]+

325.25316

180.4

[M+HCOO]-

387.25410

195.6

[M+CH3COO]-

401.26975

195.7

[M+Na-2H]-

363.23057

183.8

[M]+

342.25535

178.8

[M]-

342.25645

178.8

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

Cardenolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe