CID 395588

Nsc700301

Structural Information

Molecular Formula
C24H24Cl2O7
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCCC=O)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C24H24Cl2O7/c1-30-21-17(23(28)32-3)10-14(12-19(21)25)16(8-6-5-7-9-27)15-11-18(24(29)33-4)22(31-2)20(26)13-15/h8-13H,5-7H2,1-4H3
InChIKey
AMHXOMTWYGECAQ-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxohex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.0899 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09718 206.3
[M+Na]+ 517.07912 214.8
[M-H]- 493.08262 213.0
[M+NH4]+ 512.12372 215.7
[M+K]+ 533.05306 210.3
[M+H-H2O]+ 477.08716 199.7
[M+HCOO]- 539.08810 217.4
[M+CH3COO]- 553.10375 238.2
[M+Na-2H]- 515.06457 201.8
[M]+ 494.08935 220.4
[M]- 494.09045 220.4
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

No patent data available for this compound.