PubChemLite - Dl-alpha-tocopheryl 5-benzyloxypicolinate (C39H61NO4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C3=NC=C(C=C3)CCCCO)C

InChI

InChI=1S/C39H61NO4/c1-27(2)14-11-15-28(3)16-12-17-29(4)18-13-23-39(8)24-22-34-32(7)36(30(5)31(6)37(34)44-39)43-38(42)35-21-20-33(26-40-35)19-9-10-25-41/h20-21,26-29,41H,9-19,22-25H2,1-8H3

InChIKey

LTLOENKSMWBGRM-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-(4-hydroxybutyl)pyridine-2-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]+	608.46738	263.6
[M+Na]+	630.44932	263.1
[M-H]-	606.45282	265.8
[M+NH4]+	625.49392	265.7
[M+K]+	646.42326	258.8
[M+H-H2O]+	590.45736	252.7
[M+HCOO]-	652.45830	268.9
[M+CH3COO]-	666.47395	270.5
[M+Na-2H]-	628.43477	252.7
[M]+	607.45955	271.2
[M]-	607.46065	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.46738

263.6

[M+Na]+

630.44932

263.1

[M-H]-

606.45282

265.8

[M+NH4]+

625.49392

265.7

[M+K]+

646.42326

258.8

[M+H-H2O]+

590.45736

252.7

[M+HCOO]-

652.45830

268.9

[M+CH3COO]-

666.47395

270.5

[M+Na-2H]-

628.43477

252.7

[M]+

607.45955

271.2

[M]-

607.46065

271.2

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

Dl-alpha-tocopheryl 5-benzyloxypicolinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe