CID 9887390

Eta-tocopherol

Structural Information

Molecular Formula

C₂₇H₄₆O₂

SMILES

CC1=CC2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C=C1O

InChI

InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)23(5)18-26(24)29-27/h18-22,28H,7-17H2,1-6H3

InChIKey

PZZKGQBMBVYPGR-UHFFFAOYSA-N

Compound name

2,7-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 666
Patents: 402.3498 Da
Monoisotopic Mass: 10.0
XlogP (predicted)

Profile

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]+	403.357076	210.0
[M+Na]+	425.339018	211.4
[M-H]-	401.342524	211.3
[M+NH4]+	420.383623	222.3
[M+K]+	441.312958	208.0
[M+H-H2O]+	385.347060	202.8
[M+HCOO]-	447.348001	220.1
[M+CH3COO]-	461.363651	230.3
[M+Na-2H]-	423.324466	205.5
[M]+	402.34925142	213.2
[M]-	402.35034858	213.2

Literature stripe

literature stripe

Patent stripe

patents stripe