CID 13990435

12-dehydrodigoxigenin

Structural Information

Molecular Formula
C23H32O5
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.22498 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.23226 192.6
[M+Na]+ 411.21420 199.1
[M+NH4]+ 406.25880 204.3
[M+K]+ 427.18814 192.1
[M-H]- 387.21770 195.5
[M+Na-2H]- 409.19965 193.5
[M]+ 388.22443 194.4
[M]- 388.22553 194.4
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

patents stripe