CID 393515

Nsc695573

Structural Information

Molecular Formula
C22H23Cl2NO6
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCN)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H23Cl2NO6/c1-28-19-15(21(26)30-3)8-12(10-17(19)23)14(6-5-7-25)13-9-16(22(27)31-4)20(29-2)18(24)11-13/h6,8-11H,5,7,25H2,1-4H3
InChIKey
XJDCYNAXCKUTFV-UHFFFAOYSA-N
Compound name
methyl 5-[4-amino-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)but-1-enyl]-3-chloro-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.09024 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.09752 203.6
[M+Na]+ 490.07946 211.9
[M-H]- 466.08296 209.9
[M+NH4]+ 485.12406 213.5
[M+K]+ 506.05340 207.4
[M+H-H2O]+ 450.08750 197.1
[M+HCOO]- 512.08844 215.2
[M+CH3COO]- 526.10409 235.8
[M+Na-2H]- 488.06491 198.9
[M]+ 467.08969 214.5
[M]- 467.09079 214.5
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

No patent data available for this compound.