CID 6482043

Chembl198425

Structural Information

Molecular Formula
C23H22ClNO5
SMILES
COC1=C(C=C(C=C1Cl)/C(=C/CCCC(=O)OC)/C2=CC=CC(=C2)C#N)C(=O)OC
InChI
InChI=1S/C23H22ClNO5/c1-28-21(26)10-5-4-9-18(16-8-6-7-15(11-16)14-25)17-12-19(23(27)30-3)22(29-2)20(24)13-17/h6-9,11-13H,4-5,10H2,1-3H3/b18-9+
InChIKey
OEUVRNOGDFBELT-GIJQJNRQSA-N
Compound name
methyl 3-chloro-5-[(E)-1-(3-cyanophenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

427.11865 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.12593 200.6
[M+Na]+ 450.10787 209.9
[M-H]- 426.11137 205.8
[M+NH4]+ 445.15247 210.3
[M+K]+ 466.08181 203.7
[M+H-H2O]+ 410.11591 186.7
[M+HCOO]- 472.11685 213.3
[M+CH3COO]- 486.13250 234.2
[M+Na-2H]- 448.09332 197.4
[M]+ 427.11810 203.5
[M]- 427.11920 203.5
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