85387-06-0 (C22H28N2O8)

Structural Information

Molecular Formula

SMILES

CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC)C)CO

InChI

InChI=1S/C22H28N2O8/c1-4-9-30-10-11-32-22(27)20-17(13-25)23-14(3)18(21(26)31-5-2)19(20)15-7-6-8-16(12-15)24(28)29/h6-8,12,19,23,25H,4-5,9-11,13H2,1-3H3

InChIKey

QWUXZBPCZXIESQ-UHFFFAOYSA-N

Compound name

5-O-ethyl 3-O-(2-propoxyethyl) 2-(hydroxymethyl)-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]+	449.191846	205.4
[M+Na]+	471.173788	208.1
[M-H]-	447.177294	207.5
[M+NH4]+	466.218393	210.5
[M+K]+	487.147728	201.4
[M+H-H2O]+	431.181830	200.2
[M+HCOO]-	493.182771	221.6
[M+CH3COO]-	507.198421	222.3
[M+Na-2H]-	469.159236	204.5
[M]+	448.18402142	208.7
[M]-	448.18511858	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.191846

205.4

[M+Na]+

471.173788

208.1

[M-H]-

447.177294

207.5

[M+NH4]+

466.218393

210.5

[M+K]+

487.147728

201.4

[M+H-H2O]+

431.181830

200.2

[M+HCOO]-

493.182771

221.6

[M+CH3COO]-

507.198421

222.3

[M+Na-2H]-

469.159236

204.5

[M]+

448.18402142

208.7

[M]-

448.18511858

208.7

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

85387-06-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe