CID 122706539

Isotrichodiol

Structural Information

Molecular Formula
C15H24O3
SMILES
CC1=CC([C@@](CC1)(C)[C@]2(CC(CC23CO3)O)C)O
InChI
InChI=1S/C15H24O3/c1-10-4-5-13(2,12(17)6-10)14(3)7-11(16)8-15(14)9-18-15/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11?,12?,13-,14+,15?/m0/s1
InChIKey
HSNDHTWRPMEHJK-XGBAVSCCSA-N
Compound name
(4R)-4-[(1R)-2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl]-4-methyl-1-oxaspiro[2.4]heptan-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

252.17255 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.179826 154.2
[M+Na]+ 275.161768 163.3
[M-H]- 251.165274 162.1
[M+NH4]+ 270.206373 172.2
[M+K]+ 291.135708 162.5
[M+H-H2O]+ 235.169810 151.7
[M+HCOO]- 297.170751 168.9
[M+CH3COO]- 311.186401 192.0
[M+Na-2H]- 273.147216 158.6
[M]+ 252.17200142 155.2
[M]- 252.17309858 155.2
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.