11'-carboxy-alpha-tocotrienol (C26H38O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h10-11,29H,7-9,12-16H2,1-6H3,(H,27,28)/b17-11+,18-10+/t26-/m1/s1

InChIKey

LAVCYAUSHCEKED-KYVGBUAPSA-N

Compound name

(4E,8E)-11-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-4,8-dimethylundeca-4,8-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]+	415.284276	205.4
[M+Na]+	437.266218	209.5
[M-H]-	413.269724	206.4
[M+NH4]+	432.310823	216.9
[M+K]+	453.240158	205.3
[M+H-H2O]+	397.274260	199.4
[M+HCOO]-	459.275201	215.4
[M+CH3COO]-	473.290851	228.6
[M+Na-2H]-	435.251666	200.5
[M]+	414.27645142	208.1
[M]-	414.27754858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.284276

205.4

[M+Na]+

437.266218

209.5

[M-H]-

413.269724

206.4

[M+NH4]+

432.310823

216.9

[M+K]+

453.240158

205.3

[M+H-H2O]+

397.274260

199.4

[M+HCOO]-

459.275201

215.4

[M+CH3COO]-

473.290851

228.6

[M+Na-2H]-

435.251666

200.5

[M]+

414.27645142

208.1

[M]-

414.27754858

208.1

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

11'-carboxy-alpha-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe