CID 169501971

Lercanidipine metabolite m5 intermediate 1

Structural Information

Molecular Formula
C20H25N3O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C20H25N3O6/c1-11-15(18(24)28-5)17(13-7-6-8-14(9-13)23(26)27)16(12(2)22-11)19(25)29-20(3,4)10-21/h6-9,17,22H,10,21H2,1-5H3
InChIKey
LLZPSMMUTAEWTG-UHFFFAOYSA-N
Compound name
5-O-(1-amino-2-methylpropan-2-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

403.17435 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.181626 193.6
[M+Na]+ 426.163568 197.7
[M-H]- 402.167074 197.4
[M+NH4]+ 421.208173 201.1
[M+K]+ 442.137508 191.2
[M+H-H2O]+ 386.171610 189.7
[M+HCOO]- 448.172551 210.6
[M+CH3COO]- 462.188201 219.3
[M+Na-2H]- 424.149016 194.8
[M]+ 403.17380142 193.1
[M]- 403.17489858 193.1
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

No patent data available for this compound.