CID 13986101

Chembl250082

Structural Information

Molecular Formula
C18H22O4
SMILES
C/C=C/C#CC#C/C=C/CCC(CCOC(=O)C)OC(=O)C
InChI
InChI=1S/C18H22O4/c1-4-5-6-7-8-9-10-11-12-13-18(22-17(3)20)14-15-21-16(2)19/h4-5,10-11,18H,12-15H2,1-3H3/b5-4+,11-10+
InChIKey
QQRFFZAYQSFFQP-PMXBNEBOSA-N
Compound name
[(6E,12E)-3-acetyloxytetradeca-6,12-dien-8,10-diynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.1518 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 175.0
[M+Na]+ 325.14102 182.6
[M-H]- 301.14452 175.1
[M+NH4]+ 320.18562 185.0
[M+K]+ 341.11496 178.5
[M+H-H2O]+ 285.14906 160.8
[M+HCOO]- 347.15000 182.2
[M+CH3COO]- 361.16565 221.5
[M+Na-2H]- 323.12647 171.7
[M]+ 302.15125 170.0
[M]- 302.15235 170.0
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.