CID 6441116

Onchidal

Structural Information

Molecular Formula
C17H24O3
SMILES
CC(=O)O/C=C/C(=C\CC1C(=C)CCCC1(C)C)/C=O
InChI
InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+
InChIKey
BEKQPDFPPJFVJP-AHSQCEKMSA-N
Compound name
[(1E,3E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-formylpenta-1,3-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

123
Patents

276.17255 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.17983 164.9
[M+Na]+ 299.16177 169.8
[M-H]- 275.16527 167.3
[M+NH4]+ 294.20637 183.1
[M+K]+ 315.13571 166.5
[M+H-H2O]+ 259.16981 159.9
[M+HCOO]- 321.17075 182.2
[M+CH3COO]- 335.18640 199.9
[M+Na-2H]- 297.14722 163.8
[M]+ 276.17200 163.9
[M]- 276.17310 163.9
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

patents stripe