Ns00116483 (C25H22N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=N1)C)C(=O)OC/C=C/C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C25H22N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15H,14H2,1-3H3/b11-8+

InChIKey

UZYMZRZCYLNXQU-DHZHZOJOSA-N

Compound name

5-O-methyl 3-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-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]+	447.155076	208.4
[M+Na]+	469.137018	213.2
[M-H]-	445.140524	216.7
[M+NH4]+	464.181623	214.4
[M+K]+	485.110958	204.9
[M+H-H2O]+	429.145060	201.3
[M+HCOO]-	491.146001	228.7
[M+CH3COO]-	505.161651	226.0
[M+Na-2H]-	467.122466	209.1
[M]+	446.14725142	211.2
[M]-	446.14834858	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.155076

208.4

[M+Na]+

469.137018

213.2

[M-H]-

445.140524

216.7

[M+NH4]+

464.181623

214.4

[M+K]+

485.110958

204.9

[M+H-H2O]+

429.145060

201.3

[M+HCOO]-

491.146001

228.7

[M+CH3COO]-

505.161651

226.0

[M+Na-2H]-

467.122466

209.1

[M]+

446.14725142

211.2

[M]-

446.14834858

211.2

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

Ns00116483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe