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
1
Annotation Hits

0
References

2
Patents

252.17255 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 160.6
[M+Na]+ 275.16177 169.7
[M-H]- 251.16527 159.9
[M+NH4]+ 270.20637 178.6
[M+K]+ 291.13571 163.6
[M+H-H2O]+ 235.16981 152.4
[M+HCOO]- 297.17075 170.0
[M+CH3COO]- 311.18640 195.7
[M+Na-2H]- 273.14722 160.7
[M]+ 252.17200 152.4
[M]- 252.17310 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