CID 169501779

Lercanidipine metabolite pa3

Structural Information

Molecular Formula
C20H24N2O5
SMILES
CC1=C(C(=C(C(=N1)C)C(=O)OC(C)(C)CO)C2=CC(=CC=C2)N)C(=O)OC
InChI
InChI=1S/C20H24N2O5/c1-11-15(18(24)26-5)17(13-7-6-8-14(21)9-13)16(12(2)22-11)19(25)27-20(3,4)10-23/h6-9,23H,10,21H2,1-5H3
InChIKey
ACRYXZWXQNFQDQ-UHFFFAOYSA-N
Compound name
3-O-(1-hydroxy-2-methylpropan-2-yl) 5-O-methyl 4-(3-aminophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

372.16852 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.175796 189.0
[M+Na]+ 395.157738 196.0
[M-H]- 371.161244 193.4
[M+NH4]+ 390.202343 199.1
[M+K]+ 411.131678 193.5
[M+H-H2O]+ 355.165780 180.7
[M+HCOO]- 417.166721 206.6
[M+CH3COO]- 431.182371 220.7
[M+Na-2H]- 393.143186 188.3
[M]+ 372.16797142 193.0
[M]- 372.16906858 193.0
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.