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]+ 289.25261 163.5
[M+Na]+ 311.23455 172.3
[M-H]- 287.23805 166.7
[M+NH4]+ 306.27915 175.5
[M+K]+ 327.20849 169.8
[M+H-H2O]+ 271.24259 162.7
[M+HCOO]- 333.24353 179.7
[M+CH3COO]- 347.25918 201.5
[M+Na-2H]- 309.22000 164.3
[M]+ 288.24478 162.7
[M]- 288.24588 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

literature stripe

Patent stripe

patents stripe