Chebi:104045 (C26H29N3O6)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN(C)CC3=CC=CC=C3)C

InChI

InChI=1S/C26H29N3O6/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/h5-12,15,22,24H,13-14,16H2,1-4H3

InChIKey

OEIGWXLWQNTHHG-UHFFFAOYSA-N

Compound name

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-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]+	480.212906	216.7
[M+Na]+	502.194848	218.8
[M-H]-	478.198354	225.6
[M+NH4]+	497.239453	221.5
[M+K]+	518.168788	212.6
[M+H-H2O]+	462.202890	209.0
[M+HCOO]-	524.203831	236.6
[M+CH3COO]-	538.219481	238.9
[M+Na-2H]-	500.180296	216.2
[M]+	479.20508142	219.7
[M]-	479.20617858	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.212906

216.7

[M+Na]+

502.194848

218.8

[M-H]-

478.198354

225.6

[M+NH4]+

497.239453

221.5

[M+K]+

518.168788

212.6

[M+H-H2O]+

462.202890

209.0

[M+HCOO]-

524.203831

236.6

[M+CH3COO]-

538.219481

238.9

[M+Na-2H]-

500.180296

216.2

[M]+

479.20508142

219.7

[M]-

479.20617858

219.7

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

Chebi:104045

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe