CID 23619041

Delta1,4-digitoxigenone

Structural Information

Molecular Formula
C23H28O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=CC(=O)C=C[C@]35C
InChI
InChI=1S/C23H28O4/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/h5,8,11-12,17-19,26H,3-4,6-7,9-10,13H2,1-2H3/t17-,18+,19-,21+,22-,23+/m1/s1
InChIKey
ICDZNUWPLDJOTP-QZGNAIIZSA-N
Compound name
3-[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

368.19876 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20604 187.8
[M+Na]+ 391.18798 197.0
[M+NH4]+ 386.23258 200.7
[M+K]+ 407.16192 188.5
[M-H]- 367.19148 192.2
[M+Na-2H]- 389.17343 191.5
[M]+ 368.19821 190.7
[M]- 368.19931 190.7
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