11'-carboxy-gamma-tocotrienol (C25H36O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC(=O)O)O

InChI

InChI=1S/C25H36O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h9-10,16,26H,6-8,11-15H2,1-5H3,(H,27,28)/b17-10+,18-9+/t25-/m1/s1

InChIKey

QRIWRFHSVDRBRJ-LNRRRGPJSA-N

Compound name

(4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-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]+	401.268626	202.1
[M+Na]+	423.250568	205.7
[M-H]-	399.254074	202.9
[M+NH4]+	418.295173	213.8
[M+K]+	439.224508	201.6
[M+H-H2O]+	383.258610	195.9
[M+HCOO]-	445.259551	212.4
[M+CH3COO]-	459.275201	224.3
[M+Na-2H]-	421.236016	198.2
[M]+	400.26080142	204.0
[M]-	400.26189858	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.268626

202.1

[M+Na]+

423.250568

205.7

[M-H]-

399.254074

202.9

[M+NH4]+

418.295173

213.8

[M+K]+

439.224508

201.6

[M+H-H2O]+

383.258610

195.9

[M+HCOO]-

445.259551

212.4

[M+CH3COO]-

459.275201

224.3

[M+Na-2H]-

421.236016

198.2

[M]+

400.26080142

204.0

[M]-

400.26189858

204.0

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

11'-carboxy-gamma-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe