PubChemLite - Azelnidipine (C33H34N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C

InChI

InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3

InChIKey

ZKFQEACEUNWPMT-UHFFFAOYSA-N

Compound name

3-O-(1-benzhydrylazetidin-3-yl) 5-O-propan-2-yl 2-amino-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	583.25514	242.6
[M+Na]+	605.23708	238.4
[M-H]-	581.24058	250.7
[M+NH4]+	600.28168	232.4
[M+K]+	621.21102	234.5
[M+H-H2O]+	565.24512	225.3
[M+HCOO]-	627.24606	252.3
[M+CH3COO]-	641.26171	254.5
[M+Na-2H]-	603.22253	237.1
[M]+	582.24731	245.4
[M]-	582.24841	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.25514

242.6

[M+Na]+

605.23708

238.4

[M-H]-

581.24058

250.7

[M+NH4]+

600.28168

232.4

[M+K]+

621.21102

234.5

[M+H-H2O]+

565.24512

225.3

[M+HCOO]-

627.24606

252.3

[M+CH3COO]-

641.26171

254.5

[M+Na-2H]-

603.22253

237.1

[M]+

582.24731

245.4

[M]-

582.24841

245.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Azelnidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe