9'-carboxy-alpha-tocotrienol (C24H34O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/C(=O)O)C(=C1O)C)C

InChI

InChI=1S/C24H34O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h10-11,25H,7-9,12-14H2,1-6H3,(H,26,27)/b15-10+,16-11+/t24-/m1/s1

InChIKey

MEZYOZBFEXYIKB-ASKDMKCJSA-N

Compound name

(2E,6E)-9-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-2,6-dimethylnona-2,6-dienoic 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]+	387.252976	196.3
[M+Na]+	409.234918	201.3
[M-H]-	385.238424	197.8
[M+NH4]+	404.279523	209.0
[M+K]+	425.208858	197.5
[M+H-H2O]+	369.242960	190.6
[M+HCOO]-	431.243901	207.0
[M+CH3COO]-	445.259551	222.7
[M+Na-2H]-	407.220366	192.4
[M]+	386.24515142	198.3
[M]-	386.24624858	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.252976

196.3

[M+Na]+

409.234918

201.3

[M-H]-

385.238424

197.8

[M+NH4]+

404.279523

209.0

[M+K]+

425.208858

197.5

[M+H-H2O]+

369.242960

190.6

[M+HCOO]-

431.243901

207.0

[M+CH3COO]-

445.259551

222.7

[M+Na-2H]-

407.220366

192.4

[M]+

386.24515142

198.3

[M]-

386.24624858

198.3

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

9'-carboxy-alpha-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe