CID 102253459

(3s,5s,9r,10r,13r,14r,17r)-17-ethenyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C21H30O2
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)[C@@H]1CC[C@@H]2C=C
InChI
InChI=1S/C21H30O2/c1-4-13-5-6-16-15-12-19(23)18-11-14(22)7-9-21(18,3)17(15)8-10-20(13,16)2/h4,12-14,16-18,22H,1,5-11H2,2-3H3/t13-,14-,16-,17-,18+,20+,21+/m0/s1
InChIKey
OXROZAFQARKPRC-JMSIWYBSSA-N
Compound name
(3S,5S,9R,10R,13R,14R,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.22458 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.23186 178.6
[M+Na]+ 337.21380 184.5
[M-H]- 313.21730 181.8
[M+NH4]+ 332.25840 201.4
[M+K]+ 353.18774 177.6
[M+H-H2O]+ 297.22184 172.7
[M+HCOO]- 359.22278 187.8
[M+CH3COO]- 373.23843 187.6
[M+Na-2H]- 335.19925 177.9
[M]+ 314.22403 171.5
[M]- 314.22513 171.5
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.