PubChemLite - 13'-carboxy-gamma-tocotrienol (C28H40O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H40O4/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/h10,13-14,18,29H,7-9,11-12,15-17H2,1-6H3,(H,30,31)/b19-10+,20-13+,21-14+/t28-/m1/s1

InChIKey

UJMZKOBSLDXUHY-YQHRJHOASA-N

Compound name

(2E,6E,10E)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic 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]+	441.29994	213.5
[M+Na]+	463.28188	215.9
[M-H]-	439.28538	213.8
[M+NH4]+	458.32648	223.5
[M+K]+	479.25582	211.2
[M+H-H2O]+	423.28992	207.2
[M+HCOO]-	485.29086	222.0
[M+CH3COO]-	499.30651	232.7
[M+Na-2H]-	461.26733	207.0
[M]+	440.29211	215.1
[M]-	440.29321	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.29994

213.5

[M+Na]+

463.28188

215.9

[M-H]-

439.28538

213.8

[M+NH4]+

458.32648

223.5

[M+K]+

479.25582

211.2

[M+H-H2O]+

423.28992

207.2

[M+HCOO]-

485.29086

222.0

[M+CH3COO]-

499.30651

232.7

[M+Na-2H]-

461.26733

207.0

[M]+

440.29211

215.1

[M]-

440.29321

215.1

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

13'-carboxy-gamma-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe