CID 20055318

Enestebol

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C(C(=O)C=C[C@]34C)O
InChI
InChI=1S/C20H28O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1
InChIKey
XMPHGFYWQPUCAG-XMUHMHRVSA-N
Compound name
(8R,9S,10R,13S,14S,17S)-4,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

316.20386 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 177.1
[M+Na]+ 339.19308 184.9
[M-H]- 315.19658 179.9
[M+NH4]+ 334.23768 201.3
[M+K]+ 355.16702 178.6
[M+H-H2O]+ 299.20112 171.8
[M+HCOO]- 361.20206 186.5
[M+CH3COO]- 375.21771 186.7
[M+Na-2H]- 337.17853 179.0
[M]+ 316.20331 172.3
[M]- 316.20441 172.3
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.