CID 10039774

13-ehgeo

Structural Information

Molecular Formula
C19H28O2
SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34
InChI
InChI=1S/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1
InChIKey
FBYZQDCRLYHHHP-ZOFHRBRSSA-N
Compound name
(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

83
Patents

288.20892 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.216196 171.3
[M+Na]+ 311.198138 175.7
[M-H]- 287.201644 174.2
[M+NH4]+ 306.242743 192.9
[M+K]+ 327.172078 169.7
[M+H-H2O]+ 271.206180 165.1
[M+HCOO]- 333.207121 181.1
[M+CH3COO]- 347.222771 180.3
[M+Na-2H]- 309.183586 171.0
[M]+ 288.20837142 163.4
[M]- 288.20946858 163.4
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

patents stripe