PubChemLite - 13'-hydroxy-gamma-tocopherol (C28H48O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CO)O

InChI

InChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28-/m1/s1

InChIKey

QNBPVJMQPAQXML-SLGTZZLGSA-N

Compound name

(2R)-2-[(4S,8R)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol

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	217.2
[M+Na]+	455.34957	218.5
[M-H]-	431.35307	217.2
[M+NH4]+	450.39417	227.7
[M+K]+	471.32351	214.9
[M+H-H2O]+	415.35761	210.2
[M+HCOO]-	477.35855	225.6
[M+CH3COO]-	491.37420	234.2
[M+Na-2H]-	453.33502	211.3
[M]+	432.35980	220.8
[M]-	432.36090	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.36763

217.2

[M+Na]+

455.34957

218.5

[M-H]-

431.35307

217.2

[M+NH4]+

450.39417

227.7

[M+K]+

471.32351

214.9

[M+H-H2O]+

415.35761

210.2

[M+HCOO]-

477.35855

225.6

[M+CH3COO]-

491.37420

234.2

[M+Na-2H]-

453.33502

211.3

[M]+

432.35980

220.8

[M]-

432.36090

220.8

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

13'-hydroxy-gamma-tocopherol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe