PubChemLite - 13-hydroxy-alpha-tocopherol (C29H50O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)C(=C1O)C)C

InChI

InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1

InChIKey

URYLCCKXLNXSRS-XIRVVSDESA-N

Compound name

(2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-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]+	447.38328	220.7
[M+Na]+	469.36522	222.5
[M-H]-	445.36872	220.9
[M+NH4]+	464.40982	230.9
[M+K]+	485.33916	218.8
[M+H-H2O]+	429.37326	213.9
[M+HCOO]-	491.37420	228.7
[M+CH3COO]-	505.38985	238.4
[M+Na-2H]-	467.35067	213.7
[M]+	446.37545	225.1
[M]-	446.37655	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.38328

220.7

[M+Na]+

469.36522

222.5

[M-H]-

445.36872

220.9

[M+NH4]+

464.40982

230.9

[M+K]+

485.33916

218.8

[M+H-H2O]+

429.37326

213.9

[M+HCOO]-

491.37420

228.7

[M+CH3COO]-

505.38985

238.4

[M+Na-2H]-

467.35067

213.7

[M]+

446.37545

225.1

[M]-

446.37655

225.1

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

13-hydroxy-alpha-tocopherol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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