PubChemLite - Vitamin e succinate (C33H54O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C

InChI

InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1

InChIKey

IELOKBJPULMYRW-NJQVLOCASA-N

Compound name

4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid

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]+	531.40438	239.2
[M+Na]+	553.38632	239.5
[M-H]-	529.38982	240.0
[M+NH4]+	548.43092	246.2
[M+K]+	569.36026	237.4
[M+H-H2O]+	513.39436	232.0
[M+HCOO]-	575.39530	246.2
[M+CH3COO]-	589.41095	256.1
[M+Na-2H]-	551.37177	229.2
[M]+	530.39655	247.1
[M]-	530.39765	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.40438

239.2

[M+Na]+

553.38632

239.5

[M-H]-

529.38982

240.0

[M+NH4]+

548.43092

246.2

[M+K]+

569.36026

237.4

[M+H-H2O]+

513.39436

232.0

[M+HCOO]-

575.39530

246.2

[M+CH3COO]-

589.41095

256.1

[M+Na-2H]-

551.37177

229.2

[M]+

530.39655

247.1

[M]-

530.39765

247.1

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

Vitamin e succinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe