PubChemLite - 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]+	490.19725	218.6
[M+Na]+	512.17919	221.3
[M-H]-	488.18269	228.6
[M+NH4]+	507.22379	222.7
[M+K]+	528.15313	213.2
[M+H-H2O]+	472.18723	210.8
[M+HCOO]-	534.18817	235.7
[M+CH3COO]-	548.20382	233.9
[M+Na-2H]-	510.16464	216.2
[M]+	489.18942	218.8
[M]-	489.19052	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.19725

218.6

[M+Na]+

512.17919

221.3

[M-H]-

488.18269

228.6

[M+NH4]+

507.22379

222.7

[M+K]+

528.15313

213.2

[M+H-H2O]+

472.18723

210.8

[M+HCOO]-

534.18817

235.7

[M+CH3COO]-

548.20382

233.9

[M+Na-2H]-

510.16464

216.2

[M]+

489.18942

218.8

[M]-

489.19052

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