PubChemLite - Cd-349 (C21H24N4O12)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC(C)O[N+](=O)[O-])C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCCO[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O12/c1-12(37-25(32)33)11-35-21(27)18-14(3)22-13(2)17(20(26)34-8-5-9-36-24(30)31)19(18)15-6-4-7-16(10-15)23(28)29/h4,6-7,10,12,19,22H,5,8-9,11H2,1-3H3

InChIKey

QSTCLWROWBZZLA-UHFFFAOYSA-N

Compound name

5-O-(2-nitrooxypropyl) 3-O-(3-nitrooxypropyl) 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]+	525.14638	208.5
[M+Na]+	547.12832	215.4
[M-H]-	523.13182	216.2
[M+NH4]+	542.17292	221.0
[M+K]+	563.10226	211.6
[M+H-H2O]+	507.13636	191.3
[M+HCOO]-	569.13730	221.1
[M+CH3COO]-	583.15295	223.9
[M+Na-2H]-	545.11377	202.4
[M]+	524.13855	197.7
[M]-	524.13965	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.14638

208.5

[M+Na]+

547.12832

215.4

[M-H]-

523.13182

216.2

[M+NH4]+

542.17292

221.0

[M+K]+

563.10226

211.6

[M+H-H2O]+

507.13636

191.3

[M+HCOO]-

569.13730

221.1

[M+CH3COO]-

583.15295

223.9

[M+Na-2H]-

545.11377

202.4

[M]+

524.13855

197.7

[M]-

524.13965

197.7

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

Cd-349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe