85018-81-1 (C32H48N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H48N2O4/c1-5-17-31(3,25-37-29(35)27-15-13-21-33-23-27)19-11-9-7-8-10-12-20-32(4,18-6-2)26-38-30(36)28-16-14-22-34-24-28/h13-16,21-24H,5-12,17-20,25-26H2,1-4H3

InChIKey

LUPGLNKSBRUFDJ-UHFFFAOYSA-N

Compound name

[2,11-dimethyl-2-propyl-11-(pyridine-3-carbonyloxymethyl)tetradecyl] 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]+	525.368676	239.0
[M+Na]+	547.350618	237.9
[M-H]-	523.354124	239.7
[M+NH4]+	542.395223	241.1
[M+K]+	563.324558	233.0
[M+H-H2O]+	507.358660	227.0
[M+HCOO]-	569.359601	250.3
[M+CH3COO]-	583.375251	247.4
[M+Na-2H]-	545.336066	237.7
[M]+	524.36085142	246.9
[M]-	524.36194858	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.368676

239.0

[M+Na]+

547.350618

237.9

[M-H]-

523.354124

239.7

[M+NH4]+

542.395223

241.1

[M+K]+

563.324558

233.0

[M+H-H2O]+

507.358660

227.0

[M+HCOO]-

569.359601

250.3

[M+CH3COO]-

583.375251

247.4

[M+Na-2H]-

545.336066

237.7

[M]+

524.36085142

246.9

[M]-

524.36194858

246.9

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

85018-81-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe