PubChemLite - 85387-26-4 (C22H28N2O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H28N2O9/c1-3-8-31-9-10-33-22(28)20-17(13-26)23-16(12-25)19(21(27)32-4-2)18(20)14-6-5-7-15(11-14)24(29)30/h5-7,11,18,23,25-26H,3-4,8-10,12-13H2,1-2H3

InChIKey

HSCQWKLSSNWIEO-UHFFFAOYSA-N

Compound name

3-O-ethyl 5-O-(2-propoxyethyl) 2,6-bis(hydroxymethyl)-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]+	465.18675	207.0
[M+Na]+	487.16869	208.8
[M-H]-	463.17219	207.7
[M+NH4]+	482.21329	210.6
[M+K]+	503.14263	202.2
[M+H-H2O]+	447.17673	201.8
[M+HCOO]-	509.17767	221.8
[M+CH3COO]-	523.19332	222.3
[M+Na-2H]-	485.15414	206.1
[M]+	464.17892	209.8
[M]-	464.18002	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.18675

207.0

[M+Na]+

487.16869

208.8

[M-H]-

463.17219

207.7

[M+NH4]+

482.21329

210.6

[M+K]+

503.14263

202.2

[M+H-H2O]+

447.17673

201.8

[M+HCOO]-

509.17767

221.8

[M+CH3COO]-

523.19332

222.3

[M+Na-2H]-

485.15414

206.1

[M]+

464.17892

209.8

[M]-

464.18002

209.8

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

85387-26-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe