CID 220507

1039-17-4

Structural Information

Molecular Formula
C20H28O2
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@]4(C)O)C
InChI
InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3/t15-,17+,18+,19+,20+/m1/s1
InChIKey
BFMZZSBHQOCQFQ-HTDHLNIYSA-N
Compound name
(8S,10S,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

300.20892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.216196 174.4
[M+Na]+ 323.198138 181.8
[M-H]- 299.201644 178.3
[M+NH4]+ 318.242743 199.7
[M+K]+ 339.172078 175.5
[M+H-H2O]+ 283.206180 168.2
[M+HCOO]- 345.207121 185.3
[M+CH3COO]- 359.222771 184.4
[M+Na-2H]- 321.183586 176.7
[M]+ 300.20837142 169.2
[M]- 300.20946858 169.2
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

patents stripe