CID 3088745

14-deoxydigoxigenin

Structural Information

Molecular Formula
C23H34O4
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@H]3CC[C@@H]4C5=CC(=O)OC5)C)O)O
InChI
InChI=1S/C23H34O4/c1-22-8-7-15(24)10-14(22)3-4-16-18-6-5-17(13-9-21(26)27-12-13)23(18,2)20(25)11-19(16)22/h9,14-20,24-25H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,19+,20-,22+,23-/m1/s1
InChIKey
SFLUOWHWUKEJIC-BEHLGQDMSA-N
Compound name
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12-dihydroxy-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.2457 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.25298 192.4
[M+Na]+ 397.23492 196.7
[M-H]- 373.23842 197.8
[M+NH4]+ 392.27952 212.2
[M+K]+ 413.20886 191.3
[M+H-H2O]+ 357.24296 187.4
[M+HCOO]- 419.24390 197.8
[M+CH3COO]- 433.25955 200.0
[M+Na-2H]- 395.22037 188.3
[M]+ 374.24515 184.6
[M]- 374.24625 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.