CID 14733

Digitoxigenin formate

Structural Information

Molecular Formula
C24H34O5
SMILES
C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC=O
InChI
InChI=1S/C24H34O5/c1-22-8-5-17(29-14-25)12-16(22)3-4-20-19(22)6-9-23(2)18(7-10-24(20,23)27)15-11-21(26)28-13-15/h11,14,16-20,27H,3-10,12-13H2,1-2H3/t16-,17+,18-,19?,20?,22+,23-,24+/m1/s1
InChIKey
CYFZCSUWVQGZIF-ZXRSHIDQSA-N
Compound name
[(3S,5R,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] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.24063 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 197.9
[M+Na]+ 425.22985 204.4
[M+NH4]+ 420.27445 209.8
[M+K]+ 441.20379 196.7
[M-H]- 401.23335 201.2
[M+Na-2H]- 423.21530 199.2
[M]+ 402.24008 199.9
[M]- 402.24118 199.9
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.