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]+ 253.17983 154.2
[M+Na]+ 275.16177 163.3
[M-H]- 251.16527 162.1
[M+NH4]+ 270.20637 172.2
[M+K]+ 291.13571 162.5
[M+H-H2O]+ 235.16981 151.7
[M+HCOO]- 297.17075 168.9
[M+CH3COO]- 311.18640 192.0
[M+Na-2H]- 273.14722 158.6
[M]+ 252.17200 155.2
[M]- 252.17310 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.