CID 392892

Nsc694065

Structural Information

Molecular Formula
C25H30O6
SMILES
CCCCCC=C(C1=CC(=C(C=C1)OC)C(=O)OC)C2=CC(=C(C=C2)OC)C(=O)OC
InChI
InChI=1S/C25H30O6/c1-6-7-8-9-10-19(17-11-13-22(28-2)20(15-17)24(26)30-4)18-12-14-23(29-3)21(16-18)25(27)31-5/h10-16H,6-9H2,1-5H3
InChIKey
VFLFBTIPVYDTOM-UHFFFAOYSA-N
Compound name
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonylphenyl)hept-1-enyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

426.20422 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.21150 203.8
[M+Na]+ 449.19344 208.7
[M-H]- 425.19694 209.8
[M+NH4]+ 444.23804 213.7
[M+K]+ 465.16738 206.3
[M+H-H2O]+ 409.20148 194.5
[M+HCOO]- 471.20242 223.1
[M+CH3COO]- 485.21807 230.0
[M+Na-2H]- 447.17889 200.0
[M]+ 426.20367 212.7
[M]- 426.20477 212.7
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

patents stripe