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
1
Annotation Hits

0
References

846
Patents

284.21402 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.22130 174.9
[M+Na]+ 307.20324 184.7
[M-H]- 283.20674 176.9
[M+NH4]+ 302.24784 196.4
[M+K]+ 323.17718 170.7
[M+H-H2O]+ 267.21128 163.5
[M+HCOO]- 329.21222 180.3
[M+CH3COO]- 343.22787 182.8
[M+Na-2H]- 305.18869 175.0
[M]+ 284.21347 162.0
[M]- 284.21457 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