CID 364887

Nsc644502

Structural Information

Molecular Formula
C23H24Cl2O6
SMILES
CCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=O)O)C2=CC(=C(C(=C2)Cl)OC)C(=O)O
InChI
InChI=1S/C23H24Cl2O6/c1-4-5-6-7-8-15(13-9-16(22(26)27)20(30-2)18(24)11-13)14-10-17(23(28)29)21(31-3)19(25)12-14/h8-12H,4-7H2,1-3H3,(H,26,27)(H,28,29)
InChIKey
MVNYDEATMCUSMB-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)hept-1-enyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

466.095 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.10228 200.8
[M+Na]+ 489.08422 208.6
[M-H]- 465.08772 204.8
[M+NH4]+ 484.12882 209.9
[M+K]+ 505.05816 202.6
[M+H-H2O]+ 449.09226 195.2
[M+HCOO]- 511.09320 208.9
[M+CH3COO]- 525.10885 230.9
[M+Na-2H]- 487.06967 195.6
[M]+ 466.09445 210.4
[M]- 466.09555 210.4
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