CID 14271883

Desmethyl amolodipine

Structural Information

Molecular Formula
C19H23ClN2O5
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)O)C)COCCN
InChI
InChI=1S/C19H23ClN2O5/c1-3-27-19(25)17-14(10-26-9-8-21)22-11(2)15(18(23)24)16(17)12-6-4-5-7-13(12)20/h4-7,16,22H,3,8-10,21H2,1-2H3,(H,23,24)
InChIKey
RMMLXNROVBYURX-UHFFFAOYSA-N
Compound name
6-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-ethoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

394.12955 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.136826 190.8
[M+Na]+ 417.118768 197.2
[M-H]- 393.122274 193.1
[M+NH4]+ 412.163373 200.0
[M+K]+ 433.092708 192.0
[M+H-H2O]+ 377.126810 183.2
[M+HCOO]- 439.127751 203.1
[M+CH3COO]- 453.143401 219.7
[M+Na-2H]- 415.104216 187.9
[M]+ 394.12900142 194.1
[M]- 394.13009858 194.1
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