PubChemLite - Dl-alpha-tocopheryl 5-butylthiopicolinate (C39H61NO3S)

Structural Information

Molecular Formula

SMILES

CCCCSC1=CN=C(C=C1)C(=O)OC2=C(C3=C(C(=C2C)C)OC(CC3)(C)CCCC(C)CCCC(C)CCCC(C)C)C

InChI

InChI=1S/C39H61NO3S/c1-10-11-25-44-33-20-21-35(40-26-33)38(41)42-36-30(6)31(7)37-34(32(36)8)22-24-39(9,43-37)23-14-19-29(5)18-13-17-28(4)16-12-15-27(2)3/h20-21,26-29H,10-19,22-25H2,1-9H3

InChIKey

GQENONUHVAMROE-UHFFFAOYSA-N

Compound name

[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 5-butylsulfanylpyridine-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]+	624.44448	261.3
[M+Na]+	646.42642	260.8
[M-H]-	622.42992	264.3
[M+NH4]+	641.47102	264.0
[M+K]+	662.40036	256.0
[M+H-H2O]+	606.43446	250.7
[M+HCOO]-	668.43540	263.2
[M+CH3COO]-	682.45105	273.5
[M+Na-2H]-	644.41187	250.2
[M]+	623.43665	271.6
[M]-	623.43775	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.44448

261.3

[M+Na]+

646.42642

260.8

[M-H]-

622.42992

264.3

[M+NH4]+

641.47102

264.0

[M+K]+

662.40036

256.0

[M+H-H2O]+

606.43446

250.7

[M+HCOO]-

668.43540

263.2

[M+CH3COO]-

682.45105

273.5

[M+Na-2H]-

644.41187

250.2

[M]+

623.43665

271.6

[M]-

623.43775

271.6

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-butylthiopicolinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe