CID 169501870

Amlodipine metabolite m3/m5/m8

Structural Information

Molecular Formula
C20H25ClN2O6
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)O)Cl)C(=O)OC)C)COCCN
InChI
InChI=1S/C20H25ClN2O6/c1-4-29-20(26)17-13(10-28-9-8-22)23-11(2)15(19(25)27-3)16(17)12-6-5-7-14(24)18(12)21/h5-7,16,23-24H,4,8-10,22H2,1-3H3
InChIKey
GJQPRUDQAPUWFY-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chloro-3-hydroxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

424.1401 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14738 197.6
[M+Na]+ 447.12932 204.2
[M-H]- 423.13282 200.2
[M+NH4]+ 442.17392 205.8
[M+K]+ 463.10326 199.8
[M+H-H2O]+ 407.13736 189.9
[M+HCOO]- 469.13830 209.7
[M+CH3COO]- 483.15395 225.6
[M+Na-2H]- 445.11477 193.7
[M]+ 424.13955 203.0
[M]- 424.14065 203.0
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.