CID 71577240

Lahorenoic acid b

Structural Information

Molecular Formula
C17H22O3
SMILES
CC(=O)/C=C/C1=CC=CC=C1CCCCCC(=O)OC
InChI
InChI=1S/C17H22O3/c1-14(18)12-13-16-10-7-6-9-15(16)8-4-3-5-11-17(19)20-2/h6-7,9-10,12-13H,3-5,8,11H2,1-2H3/b13-12+
InChIKey
BYTVKDVESHEQOK-OUKQBFOZSA-N
Compound name
methyl 6-[2-[(E)-3-oxobut-1-enyl]phenyl]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.1569 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16418 166.6
[M+Na]+ 297.14612 172.0
[M-H]- 273.14962 169.4
[M+NH4]+ 292.19072 182.8
[M+K]+ 313.12006 168.8
[M+H-H2O]+ 257.15416 159.7
[M+HCOO]- 319.15510 187.8
[M+CH3COO]- 333.17075 200.4
[M+Na-2H]- 295.13157 167.4
[M]+ 274.15635 170.7
[M]- 274.15745 170.7
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.