CID 101235253

Ns00117087

Structural Information

Molecular Formula
C19H26O2
SMILES
C[C@@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)OC
InChI
InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18-,19-/m1/s1
InChIKey
ULAADVBNYHGIBP-UJWQCDCRSA-N
Compound name
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

566
Patents

286.19327 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.20055 169.6
[M+Na]+ 309.18249 175.8
[M-H]- 285.18599 173.4
[M+NH4]+ 304.22709 191.7
[M+K]+ 325.15643 170.2
[M+H-H2O]+ 269.19053 163.3
[M+HCOO]- 331.19147 182.3
[M+CH3COO]- 345.20712 179.7
[M+Na-2H]- 307.16794 171.4
[M]+ 286.19272 165.4
[M]- 286.19382 165.4
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

No patent data available for this compound.