CID 14311676

(2s,8s,9s,10r,13s,14s,17s)-17-acetyl-2-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3(2h)-one

Structural Information

Molecular Formula
C21H30O3
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)[C@H](C[C@]34C)O)C
InChI
InChI=1S/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19-,20+,21-/m0/s1
InChIKey
BOZZHCVRWNSXMR-QOJGXCKPSA-N
Compound name
(2S,8S,9S,10R,13S,14S,17S)-17-acetyl-2-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.21948 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.22676 181.9
[M+Na]+ 353.20870 190.3
[M+NH4]+ 348.25330 193.5
[M+K]+ 369.18264 181.8
[M-H]- 329.21220 183.5
[M+Na-2H]- 351.19415 183.0
[M]+ 330.21893 183.6
[M]- 330.22003 183.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.