CID 14631277

70905-68-9

Structural Information

Molecular Formula
C15H24O3
SMILES
C[C@@H]1C[C@H](CC([C@@]1(C#C/C(=C/CO)/C)O)(C)C)O
InChI
InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12-13,16-18H,8-10H2,1-4H3/b11-6+/t12-,13-,15+/m1/s1
InChIKey
AJDYPKBZJGFSDZ-VXLSFFSTSA-N
Compound name
(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

252.17255 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.179826 160.6
[M+Na]+ 275.161768 169.7
[M-H]- 251.165274 159.9
[M+NH4]+ 270.206373 178.6
[M+K]+ 291.135708 163.6
[M+H-H2O]+ 235.169810 152.4
[M+HCOO]- 297.170751 170.0
[M+CH3COO]- 311.186401 195.7
[M+Na-2H]- 273.147216 160.7
[M]+ 252.17200142 152.4
[M]- 252.17309858 152.4
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

patents stripe