PubChemLite - Dl-alpha-tocopheryl 5-benzylpicolinate (C42H59NO3)

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)CC4=CC=CC=C4)C

InChI

InChI=1S/C42H59NO3/c1-29(2)15-12-16-30(3)17-13-18-31(4)19-14-25-42(8)26-24-37-34(7)39(32(5)33(6)40(37)46-42)45-41(44)38-23-22-36(28-43-38)27-35-20-10-9-11-21-35/h9-11,20-23,28-31H,12-19,24-27H2,1-8H3

InChIKey

OOUXYQLJVWDYFC-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-benzylpyridine-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]+	626.45678	268.9
[M+Na]+	648.43872	268.5
[M-H]-	624.44222	275.2
[M+NH4]+	643.48332	270.0
[M+K]+	664.41266	263.4
[M+H-H2O]+	608.44676	255.3
[M+HCOO]-	670.44770	275.4
[M+CH3COO]-	684.46335	274.8
[M+Na-2H]-	646.42417	258.3
[M]+	625.44895	274.5
[M]-	625.45005	274.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.45678

268.9

[M+Na]+

648.43872

268.5

[M-H]-

624.44222

275.2

[M+NH4]+

643.48332

270.0

[M+K]+

664.41266

263.4

[M+H-H2O]+

608.44676

255.3

[M+HCOO]-

670.44770

275.4

[M+CH3COO]-

684.46335

274.8

[M+Na-2H]-

646.42417

258.3

[M]+

625.44895

274.5

[M]-

625.45005

274.5

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-benzylpicolinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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