CID 11954351

Cingestol

Structural Information

Molecular Formula
C20H28O
SMILES
C[C@]12CC[C@@H]3[C@H]4CCCCC4=CC[C@H]3[C@@H]1CC[C@]2(C#C)O
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/h1,8,15-18,21H,4-7,9-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
InChIKey
HSYWFJBHXIUUCZ-XGXHKTLJSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-ethynyl-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

1
References

884
Patents

284.21402 Da
Monoisotopic Mass

4.3
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

literature stripe

Patent stripe

patents stripe