PubChemLite - 13'-carboxy-gamma-tocopherol (C28H46O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1

InChIKey

WPZHQZIUOXUCOK-PXUFRVCMSA-N

Compound name

(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic 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]+	447.34688	218.1
[M+Na]+	469.32882	219.3
[M-H]-	445.33232	218.1
[M+NH4]+	464.37342	227.8
[M+K]+	485.30276	216.4
[M+H-H2O]+	429.33686	211.4
[M+HCOO]-	491.33780	225.9
[M+CH3COO]-	505.35345	236.6
[M+Na-2H]-	467.31427	211.4
[M]+	446.33905	221.9
[M]-	446.34015	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

218.1

[M+Na]+

469.32882

219.3

[M-H]-

445.33232

218.1

[M+NH4]+

464.37342

227.8

[M+K]+

485.30276

216.4

[M+H-H2O]+

429.33686

211.4

[M+HCOO]-

491.33780

225.9

[M+CH3COO]-

505.35345

236.6

[M+Na-2H]-

467.31427

211.4

[M]+

446.33905

221.9

[M]-

446.34015

221.9

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

13'-carboxy-gamma-tocopherol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe