PubChemLite - Dl-alpha-tocopheryl 5-(2-propenyl)thiopicolinate (C38H57NO3S)

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)SCC=C)C

InChI

InChI=1S/C38H57NO3S/c1-10-24-43-32-19-20-34(39-25-32)37(40)41-35-29(6)30(7)36-33(31(35)8)21-23-38(9,42-36)22-13-18-28(5)17-12-16-27(4)15-11-14-26(2)3/h10,19-20,25-28H,1,11-18,21-24H2,2-9H3

InChIKey

ZVACAOQESQMIEX-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-prop-2-enylsulfanylpyridine-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]+	608.41322	255.8
[M+Na]+	630.39516	256.1
[M-H]-	606.39866	259.2
[M+NH4]+	625.43976	259.2
[M+K]+	646.36910	250.9
[M+H-H2O]+	590.40320	245.6
[M+HCOO]-	652.40414	258.3
[M+CH3COO]-	666.41979	270.2
[M+Na-2H]-	628.38061	245.3
[M]+	607.40539	265.2
[M]-	607.40649	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.41322

255.8

[M+Na]+

630.39516

256.1

[M-H]-

606.39866

259.2

[M+NH4]+

625.43976

259.2

[M+K]+

646.36910

250.9

[M+H-H2O]+

590.40320

245.6

[M+HCOO]-

652.40414

258.3

[M+CH3COO]-

666.41979

270.2

[M+Na-2H]-

628.38061

245.3

[M]+

607.40539

265.2

[M]-

607.40649

265.2

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-(2-propenyl)thiopicolinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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