PubChemLite - 12-dehydrodigoxigenin (C23H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H32O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-18,24,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,21+,22+,23+/m1/s1

InChIKey

ZXYZKJDCZKIVKY-DKTASMHOSA-N

Compound name

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-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]+	389.23226	193.2
[M+Na]+	411.21420	198.8
[M-H]-	387.21770	198.9
[M+NH4]+	406.25880	214.2
[M+K]+	427.18814	193.6
[M+H-H2O]+	371.22224	188.4
[M+HCOO]-	433.22318	198.8
[M+CH3COO]-	447.23883	201.2
[M+Na-2H]-	409.19965	190.9
[M]+	388.22443	186.9
[M]-	388.22553	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.23226

193.2

[M+Na]+

411.21420

198.8

[M-H]-

387.21770

198.9

[M+NH4]+

406.25880

214.2

[M+K]+

427.18814

193.6

[M+H-H2O]+

371.22224

188.4

[M+HCOO]-

433.22318

198.8

[M+CH3COO]-

447.23883

201.2

[M+Na-2H]-

409.19965

190.9

[M]+

388.22443

186.9

[M]-

388.22553

186.9

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

12-dehydrodigoxigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe