CID 73816843

7(14)-bisabolene-2,3,10,11-tetrol

Structural Information

Molecular Formula
C15H28O4
SMILES
CC1(CCC(CC1O)C(=C)CCC(C(C)(C)O)O)O
InChI
InChI=1S/C15H28O4/c1-10(5-6-12(16)14(2,3)18)11-7-8-15(4,19)13(17)9-11/h11-13,16-19H,1,5-9H2,2-4H3
InChIKey
DIVJRNQAZRYCIO-UHFFFAOYSA-N
Compound name
4-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-1-methylcyclohexane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.19876 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.206036 167.0
[M+Na]+ 295.187978 169.8
[M-H]- 271.191484 164.0
[M+NH4]+ 290.232583 182.5
[M+K]+ 311.161918 167.2
[M+H-H2O]+ 255.196020 163.6
[M+HCOO]- 317.196961 176.5
[M+CH3COO]- 331.212611 192.1
[M+Na-2H]- 293.173426 165.8
[M]+ 272.19821142 161.9
[M]- 272.19930858 161.9
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

No patent data available for this compound.