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
2
Annotation Hits

2
References

22
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 181.4
[M+Na]+ 353.20870 186.7
[M-H]- 329.21220 184.5
[M+NH4]+ 348.25330 203.4
[M+K]+ 369.18264 181.1
[M+H-H2O]+ 313.21674 175.8
[M+HCOO]- 375.21768 189.6
[M+CH3COO]- 389.23333 211.1
[M+Na-2H]- 351.19415 179.9
[M]+ 330.21893 175.2
[M]- 330.22003 175.2
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.