CID 101963

1091-93-6

Structural Information

Molecular Formula
C19H28O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CC=C(C4)OC
InChI
InChI=1S/C19H28O2/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/h4,15-18,20H,3,5-11H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKey
XFFZLECPCHQJIR-GFEQUFNTSA-N
Compound name
(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

288.20892 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.216196 171.0
[M+Na]+ 311.198138 176.1
[M-H]- 287.201644 174.4
[M+NH4]+ 306.242743 192.9
[M+K]+ 327.172078 170.7
[M+H-H2O]+ 271.206180 164.7
[M+HCOO]- 333.207121 182.1
[M+CH3COO]- 347.222771 180.5
[M+Na-2H]- 309.183586 171.8
[M]+ 288.20837142 165.3
[M]- 288.20946858 165.3
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