CID 13471

Tigestol

Structural Information

Molecular Formula
C20H28O
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCCC4
InChI
InChI=1S/C20H28O/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/h1,16-18,21H,4-13H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey
DHOKBGHAEUVRMO-SLHNCBLASA-N
Compound name
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

850
Patents

284.21402 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.221296 174.9
[M+Na]+ 307.203238 184.7
[M-H]- 283.206744 176.9
[M+NH4]+ 302.247843 196.4
[M+K]+ 323.177178 170.7
[M+H-H2O]+ 267.211280 163.5
[M+HCOO]- 329.212221 180.3
[M+CH3COO]- 343.227871 182.8
[M+Na-2H]- 305.188686 175.0
[M]+ 284.21347142 162.0
[M]- 284.21456858 162.0
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

patents stripe