CID 396477

Nsc702657

Structural Information

Molecular Formula
C25H28F2O6
SMILES
CCCCCC=C(C1=CC(=C(C(=C1)F)OC)C(=O)OC)C2=CC(=C(C(=C2)F)OC)C(=O)OC
InChI
InChI=1S/C25H28F2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3
InChIKey
RJGMXYUXNYIXES-UHFFFAOYSA-N
Compound name
methyl 3-fluoro-5-[1-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)hept-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

462.1854 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19268 208.8
[M+Na]+ 485.17462 215.6
[M-H]- 461.17812 212.8
[M+NH4]+ 480.21922 217.6
[M+K]+ 501.14856 212.5
[M+H-H2O]+ 445.18266 198.0
[M+HCOO]- 507.18360 225.9
[M+CH3COO]- 521.19925 237.8
[M+Na-2H]- 483.16007 202.5
[M]+ 462.18485 216.3
[M]- 462.18595 216.3
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.