PubChemLite - 8alpha-hydroxy-gama-tocopherone (C28H48O3)

Structural Information

Molecular Formula

SMILES

CC1=C([C@]2(C(=CC1=O)CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O)C

InChI

InChI=1S/C28H48O3/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-27(7)18-16-25-19-26(29)23(5)24(6)28(25,30)31-27/h19-22,30H,8-18H2,1-7H3/t21-,22-,27-,28-/m0/s1

InChIKey

CSHBKBJSGSRKLB-MPPVQRIUSA-N

Compound name

(2S,8aR)-8a-hydroxy-2,7,8-trimethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-one

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]+	433.36763	212.7
[M+Na]+	455.34957	214.9
[M-H]-	431.35307	214.0
[M+NH4]+	450.39417	225.9
[M+K]+	471.32351	212.0
[M+H-H2O]+	415.35761	206.7
[M+HCOO]-	477.35855	221.4
[M+CH3COO]-	491.37420	235.8
[M+Na-2H]-	453.33502	208.0
[M]+	432.35980	216.5
[M]-	432.36090	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.36763

212.7

[M+Na]+

455.34957

214.9

[M-H]-

431.35307

214.0

[M+NH4]+

450.39417

225.9

[M+K]+

471.32351

212.0

[M+H-H2O]+

415.35761

206.7

[M+HCOO]-

477.35855

221.4

[M+CH3COO]-

491.37420

235.8

[M+Na-2H]-

453.33502

208.0

[M]+

432.35980

216.5

[M]-

432.36090

216.5

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

8alpha-hydroxy-gama-tocopherone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe