CID 11109567

Cembra-2,7,11-triene-4,6-diol

Structural Information

Molecular Formula
C20H34O2
SMILES
C/C/1=C\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C
InChI
InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1
InChIKey
RIVKDDXPCFBMOV-PTDQARIVSA-N
Compound name
(1S,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

8
Patents

306.2559 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.26318 175.9
[M+Na]+ 329.24512 180.7
[M-H]- 305.24862 175.3
[M+NH4]+ 324.28972 189.4
[M+K]+ 345.21906 177.8
[M+H-H2O]+ 289.25316 174.3
[M+HCOO]- 351.25410 189.7
[M+CH3COO]- 365.26975 198.3
[M+Na-2H]- 327.23057 173.0
[M]+ 306.25535 169.5
[M]- 306.25645 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.