PubChemLite - 3-acetyldigitoxigenin (C25H36O5)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C

InChI

InChI=1S/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20+,21-,23+,24-,25+/m1/s1

InChIKey

WJOGTCZNZPHODB-WQFRYHCKSA-N

Compound name

[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

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]+	417.26358	202.1
[M+Na]+	439.24552	206.0
[M-H]-	415.24902	208.3
[M+NH4]+	434.29012	222.3
[M+K]+	455.21946	201.8
[M+H-H2O]+	399.25356	196.6
[M+HCOO]-	461.25450	207.5
[M+CH3COO]-	475.27015	209.3
[M+Na-2H]-	437.23097	198.5
[M]+	416.25575	196.8
[M]-	416.25685	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.26358

202.1

[M+Na]+

439.24552

206.0

[M-H]-

415.24902

208.3

[M+NH4]+

434.29012

222.3

[M+K]+

455.21946

201.8

[M+H-H2O]+

399.25356

196.6

[M+HCOO]-

461.25450

207.5

[M+CH3COO]-

475.27015

209.3

[M+Na-2H]-

437.23097

198.5

[M]+

416.25575

196.8

[M]-

416.25685

196.8

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

3-acetyldigitoxigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe