CID 392891

Nsc694064

Structural Information

Molecular Formula
C25H28I2O6
SMILES
CCCCCC=C(C1=CC(=C(C(=C1)I)OC)C(=O)OC)C2=CC(=C(C(=C2)I)OC)C(=O)OC
InChI
InChI=1S/C25H28I2O6/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
LNVMREVZQBIZKM-UHFFFAOYSA-N
Compound name
methyl 3-iodo-5-[1-(3-iodo-4-methoxy-5-methoxycarbonylphenyl)hept-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

677.99756 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.00484 226.8
[M+Na]+ 700.98678 218.0
[M-H]- 676.99028 220.0
[M+NH4]+ 696.03138 226.3
[M+K]+ 716.96072 227.2
[M+H-H2O]+ 660.99482 211.7
[M+HCOO]- 722.99576 233.8
[M+CH3COO]- 737.01141 248.4
[M+Na-2H]- 698.97223 204.3
[M]+ 677.99701 228.9
[M]- 677.99811 228.9
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