Sornidipine (C22H24N2O9)

Structural Information

Molecular Formula

SMILES

CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)C4=CC=CC=C4[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C22H24N2O9/c1-10-16(21(26)30-3)18(12-6-4-5-7-13(12)24(28)29)17(11(2)23-10)22(27)33-15-9-32-19-14(25)8-31-20(15)19/h4-7,14-15,18-20,23,25H,8-9H2,1-3H3/t14-,15+,18-,19+,20+/m0/s1

InChIKey

ODVDIRMTZXLSKT-OBNKQFAMSA-N

Compound name

5-O-[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(2-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]+	461.155476	205.3
[M+Na]+	483.137418	207.8
[M-H]-	459.140924	213.7
[M+NH4]+	478.182023	211.4
[M+K]+	499.111358	203.7
[M+H-H2O]+	443.145460	203.2
[M+HCOO]-	505.146401	217.7
[M+CH3COO]-	519.162051	223.9
[M+Na-2H]-	481.122866	203.3
[M]+	460.14765142	205.7
[M]-	460.14874858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.155476

205.3

[M+Na]+

483.137418

207.8

[M-H]-

459.140924

213.7

[M+NH4]+

478.182023

211.4

[M+K]+

499.111358

203.7

[M+H-H2O]+

443.145460

203.2

[M+HCOO]-

505.146401

217.7

[M+CH3COO]-

519.162051

223.9

[M+Na-2H]-

481.122866

203.3

[M]+

460.14765142

205.7

[M]-

460.14874858

205.7

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

Sornidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe