Ns00117053 (C27H27N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=N1)C)C(=O)OC2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C27H27N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22H,12-13,15-16H2,1-3H3

InChIKey

DFWOMDUVXAUTRY-UHFFFAOYSA-N

Compound name

3-O-(1-benzylpyrrolidin-3-yl) 5-O-methyl 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]+	490.197246	218.6
[M+Na]+	512.179188	221.3
[M-H]-	488.182694	228.6
[M+NH4]+	507.223793	222.7
[M+K]+	528.153128	213.2
[M+H-H2O]+	472.187230	210.8
[M+HCOO]-	534.188171	235.7
[M+CH3COO]-	548.203821	233.9
[M+Na-2H]-	510.164636	216.2
[M]+	489.18942142	218.8
[M]-	489.19051858	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.197246

218.6

[M+Na]+

512.179188

221.3

[M-H]-

488.182694

228.6

[M+NH4]+

507.223793

222.7

[M+K]+

528.153128

213.2

[M+H-H2O]+

472.187230

210.8

[M+HCOO]-

534.188171

235.7

[M+CH3COO]-

548.203821

233.9

[M+Na-2H]-

510.164636

216.2

[M]+

489.18942142

218.8

[M]-

489.19051858

218.8

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

Ns00117053

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe