PubChemLite - Digitoxigenin (C23H34O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

InChIKey

XZTUSOXSLKTKJQ-CESUGQOBSA-N

Compound name

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-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]+	375.25298	192.5
[M+Na]+	397.23492	197.2
[M-H]-	373.23842	197.8
[M+NH4]+	392.27952	214.0
[M+K]+	413.20886	191.7
[M+H-H2O]+	357.24296	187.1
[M+HCOO]-	419.24390	197.9
[M+CH3COO]-	433.25955	200.2
[M+Na-2H]-	395.22037	190.1
[M]+	374.24515	184.8
[M]-	374.24625	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.25298

192.5

[M+Na]+

397.23492

197.2

[M-H]-

373.23842

197.8

[M+NH4]+

392.27952

214.0

[M+K]+

413.20886

191.7

[M+H-H2O]+

357.24296

187.1

[M+HCOO]-

419.24390

197.9

[M+CH3COO]-

433.25955

200.2

[M+Na-2H]-

395.22037

190.1

[M]+

374.24515

184.8

[M]-

374.24625

184.8

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

Digitoxigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe