Nicotinic acid, 2,11-dibutyl-2,11-dimethyldodecamethylene ester (C34H52N2O4)

Structural Information

Molecular Formula

SMILES

CCCCC(C)(CCCCCCCCC(C)(CCCC)COC(=O)C1=CN=CC=C1)COC(=O)C2=CN=CC=C2

InChI

InChI=1S/C34H52N2O4/c1-5-7-19-33(3,27-39-31(37)29-17-15-23-35-25-29)21-13-11-9-10-12-14-22-34(4,20-8-6-2)28-40-32(38)30-18-16-24-36-26-30/h15-18,23-26H,5-14,19-22,27-28H2,1-4H3

InChIKey

KFLGWXWLBWGDKC-UHFFFAOYSA-N

Compound name

[2-butyl-2,11-dimethyl-11-(pyridine-3-carbonyloxymethyl)pentadecyl] pyridine-3-carboxylate

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]+	553.399976	247.5
[M+Na]+	575.381918	245.5
[M-H]-	551.385424	247.8
[M+NH4]+	570.426523	248.4
[M+K]+	591.355858	240.2
[M+H-H2O]+	535.389960	235.0
[M+HCOO]-	597.390901	258.1
[M+CH3COO]-	611.406551	253.0
[M+Na-2H]-	573.367366	245.2
[M]+	552.39215142	256.1
[M]-	552.39324858	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.399976

247.5

[M+Na]+

575.381918

245.5

[M-H]-

551.385424

247.8

[M+NH4]+

570.426523

248.4

[M+K]+

591.355858

240.2

[M+H-H2O]+

535.389960

235.0

[M+HCOO]-

597.390901

258.1

[M+CH3COO]-

611.406551

253.0

[M+Na-2H]-

573.367366

245.2

[M]+

552.39215142

256.1

[M]-

552.39324858

256.1

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

Nicotinic acid, 2,11-dibutyl-2,11-dimethyldodecamethylene ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe