CID 5914280

74655-31-5

Structural Information

Molecular Formula
C22H24ClNO5
SMILES
CC1=C(C(C(=C(N1)/C=C/C(=O)C)C(=O)OC)C2=CC=CC=C2Cl)C(=O)OC(C)C
InChI
InChI=1S/C22H24ClNO5/c1-12(2)29-22(27)18-14(4)24-17(11-10-13(3)25)20(21(26)28-5)19(18)15-8-6-7-9-16(15)23/h6-12,19,24H,1-5H3/b11-10+
InChIKey
RHMYPSDWHYSHHB-ZHACJKMWSA-N
Compound name
5-O-methyl 3-O-propan-2-yl 4-(2-chlorophenyl)-2-methyl-6-[(E)-3-oxobut-1-enyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.1343 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.14158 193.9
[M+Na]+ 440.12352 200.7
[M-H]- 416.12702 198.0
[M+NH4]+ 435.16812 203.4
[M+K]+ 456.09746 195.8
[M+H-H2O]+ 400.13156 186.6
[M+HCOO]- 462.13250 204.9
[M+CH3COO]- 476.14815 225.0
[M+Na-2H]- 438.10897 188.6
[M]+ 417.13375 199.3
[M]- 417.13485 199.3
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.