CID 11954311

Bolenol

Structural Information

Molecular Formula
C20H32O
SMILES
CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@H]3CCCC4)C)O
InChI
InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h8,15-18,21H,3-7,9-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKey
VGXLQFPZGUQVQW-XGXHKTLJSA-N
Compound name
(8R,9S,10R,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

252
Patents

288.24533 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.25261 175.1
[M+Na]+ 311.23455 179.1
[M-H]- 287.23805 177.7
[M+NH4]+ 306.27915 198.6
[M+K]+ 327.20849 172.8
[M+H-H2O]+ 271.24259 168.3
[M+HCOO]- 333.24353 184.1
[M+CH3COO]- 347.25918 183.7
[M+Na-2H]- 309.22000 175.4
[M]+ 288.24478 166.6
[M]- 288.24588 166.6
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