CID 169501819

Lercanidipine metabolite m5

Structural Information

Molecular Formula
C20H27N3O4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN)C2=CC(=CC=C2)N)C(=O)OC
InChI
InChI=1S/C20H27N3O4/c1-11-15(18(24)26-5)17(13-7-6-8-14(22)9-13)16(12(2)23-11)19(25)27-20(3,4)10-21/h6-9,17,23H,10,21-22H2,1-5H3
InChIKey
CJWNOHOZBZZAAO-UHFFFAOYSA-N
Compound name
5-O-(1-amino-2-methylpropan-2-yl) 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

373.20016 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.20744 192.2
[M+Na]+ 396.18938 197.5
[M-H]- 372.19288 195.5
[M+NH4]+ 391.23398 201.6
[M+K]+ 412.16332 194.3
[M+H-H2O]+ 356.19742 183.8
[M+HCOO]- 418.19836 208.5
[M+CH3COO]- 432.21401 223.8
[M+Na-2H]- 394.17483 189.8
[M]+ 373.19961 191.6
[M]- 373.20071 191.6
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.