887769-34-8 (C36H39N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H39N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30H,20-21,23H2,1-6H3

InChIKey

JIWNIVBUTXSUBK-UHFFFAOYSA-N

Compound name

3-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-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]+	610.291176	250.9
[M+Na]+	632.273118	249.6
[M-H]-	608.276624	261.7
[M+NH4]+	627.317723	249.2
[M+K]+	648.247058	243.2
[M+H-H2O]+	592.281160	240.9
[M+HCOO]-	654.282101	266.7
[M+CH3COO]-	668.297751	263.8
[M+Na-2H]-	630.258566	249.6
[M]+	609.28335142	254.1
[M]-	609.28444858	254.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.291176

250.9

[M+Na]+

632.273118

249.6

[M-H]-

608.276624

261.7

[M+NH4]+

627.317723

249.2

[M+K]+

648.247058

243.2

[M+H-H2O]+

592.281160

240.9

[M+HCOO]-

654.282101

266.7

[M+CH3COO]-

668.297751

263.8

[M+Na-2H]-

630.258566

249.6

[M]+

609.28335142

254.1

[M]-

609.28444858

254.1

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

887769-34-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe