CID 154824095

5-hydroxycasbene

Structural Information

Molecular Formula
C20H32O
SMILES
C/C/1=C\CC/C(=C/CC(/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C)O)/C
InChI
InChI=1S/C20H32O/c1-14-7-6-8-15(2)10-12-19(21)16(3)13-18-17(11-9-14)20(18,4)5/h7,10,13,17-19,21H,6,8-9,11-12H2,1-5H3/b14-7+,15-10+,16-13+/t17-,18+,19?/m0/s1
InChIKey
WMRXBBBPPAWODQ-YOIVSRADSA-N
Compound name
(1R,2E,6E,10E,14S)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

288.24533 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.252606 163.5
[M+Na]+ 311.234548 172.3
[M-H]- 287.238054 166.7
[M+NH4]+ 306.279153 175.5
[M+K]+ 327.208488 169.8
[M+H-H2O]+ 271.242590 162.7
[M+HCOO]- 333.243531 179.7
[M+CH3COO]- 347.259181 201.5
[M+Na-2H]- 309.219996 164.3
[M]+ 288.24478142 162.7
[M]- 288.24587858 162.7
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

No patent data available for this compound.