PubChemLite - Npm-ii (C26H27N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3

InChIKey

GROZWIBBDLLXKU-UHFFFAOYSA-N

Compound name

3-O-[2-[benzyl(methyl)amino]ethyl] 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]+	478.19725	216.3
[M+Na]+	500.17919	219.3
[M-H]-	476.18269	225.6
[M+NH4]+	495.22379	221.2
[M+K]+	516.15313	212.9
[M+H-H2O]+	460.18723	208.4
[M+HCOO]-	522.18817	237.5
[M+CH3COO]-	536.20382	238.5
[M+Na-2H]-	498.16464	216.6
[M]+	477.18942	220.6
[M]-	477.19052	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.19725

216.3

[M+Na]+

500.17919

219.3

[M-H]-

476.18269

225.6

[M+NH4]+

495.22379

221.2

[M+K]+

516.15313

212.9

[M+H-H2O]+

460.18723

208.4

[M+HCOO]-

522.18817

237.5

[M+CH3COO]-

536.20382

238.5

[M+Na-2H]-

498.16464

216.6

[M]+

477.18942

220.6

[M]-

477.19052

220.6

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

Npm-ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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