CID 11875334

Digitoxigenon

Structural Information

Molecular Formula
C23H32O4
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C
InChI
InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15,17-19,26H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,21+,22-,23+/m1/s1
InChIKey
REJBTXQSIQFRRE-XZBQRBHSSA-N
Compound name
3-[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

372.23007 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 191.1
[M+Na]+ 395.21929 198.3
[M+NH4]+ 390.26389 203.7
[M+K]+ 411.19323 190.2
[M-H]- 371.22279 195.0
[M+Na-2H]- 393.20474 192.9
[M]+ 372.22952 193.4
[M]- 372.23062 193.4
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