CID 45050976

853314-02-0

Structural Information

Molecular Formula
C22H22ClNO6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(O2)C3=C(C=CC(=C3)Cl)OC)C(=O)OC
InChI
InChI=1S/C22H22ClNO6/c1-11-18(21(25)28-4)20(19(12(2)24-11)22(26)29-5)17-9-8-16(30-17)14-10-13(23)6-7-15(14)27-3/h6-10,20,24H,1-5H3
InChIKey
DLKUELBCPKTAIX-UHFFFAOYSA-N
Compound name
dimethyl 4-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.11356 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.12084 199.6
[M+Na]+ 454.10278 208.8
[M-H]- 430.10628 208.7
[M+NH4]+ 449.14738 209.2
[M+K]+ 470.07672 205.5
[M+H-H2O]+ 414.11082 191.8
[M+HCOO]- 476.11176 213.1
[M+CH3COO]- 490.12741 226.2
[M+Na-2H]- 452.08823 195.4
[M]+ 431.11301 208.5
[M]- 431.11411 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.