Cronidipine (C30H32ClN3O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC2COC3(O2)CCN(CC3)C4=CC=C(C=C4)Cl)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3

InChIKey

CNIJVNPIIHWRRP-UHFFFAOYSA-N

Compound name

5-O-[[8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 3-O-methyl 2,6-dimethyl-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]+	598.195076	241.8
[M+Na]+	620.177018	242.4
[M-H]-	596.180524	252.6
[M+NH4]+	615.221623	240.8
[M+K]+	636.150958	236.6
[M+H-H2O]+	580.185060	234.5
[M+HCOO]-	642.186001	245.7
[M+CH3COO]-	656.201651	248.3
[M+Na-2H]-	618.162466	238.5
[M]+	597.18725142	241.3
[M]-	597.18834858	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.195076

241.8

[M+Na]+

620.177018

242.4

[M-H]-

596.180524

252.6

[M+NH4]+

615.221623

240.8

[M+K]+

636.150958

236.6

[M+H-H2O]+

580.185060

234.5

[M+HCOO]-

642.186001

245.7

[M+CH3COO]-

656.201651

248.3

[M+Na-2H]-

618.162466

238.5

[M]+

597.18725142

241.3

[M]-

597.18834858

241.3

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

Cronidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe