CID 154824254

9-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)/C)O
InChI
InChI=1S/C20H32O/c1-14-9-11-17-18(20(17,4)5)13-15(2)7-6-8-16(3)19(21)12-10-14/h8,10,13,17-19,21H,6-7,9,11-12H2,1-5H3/b14-10+,15-13+,16-8+/t17-,18+,19?/m0/s1
InChIKey
WQLVGRORJXHSLF-BXZMJSRDSA-N
Compound name
(1S,4E,8E,12E,14R)-4,8,12,15,15-pentamethylbicyclo[12.1.0]pentadeca-4,8,12-trien-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 163.3
[M+Na]+ 311.23455 177.2
[M+NH4]+ 306.27915 173.3
[M+K]+ 327.20849 169.3
[M-H]- 287.23805 174.0
[M+Na-2H]- 309.22000 172.4
[M]+ 288.24478 169.5
[M]- 288.24588 169.5
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