PubChemLite - 13'-carboxy-alpha-tocotrienol (C29H42O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H42O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h11,14-15,30H,8-10,12-13,16-18H2,1-7H3,(H,31,32)/b19-11-,20-14-,21-15+/t29-/m1/s1

InChIKey

CBMCFKYSTHHHCC-QZDMETRGSA-N

Compound name

(2E,6Z,10Z)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-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]+	455.31560	216.5
[M+Na]+	477.29754	219.5
[M-H]-	453.30104	217.1
[M+NH4]+	472.34214	226.3
[M+K]+	493.27148	214.7
[M+H-H2O]+	437.30558	210.5
[M+HCOO]-	499.30652	224.7
[M+CH3COO]-	513.32217	237.0
[M+Na-2H]-	475.28299	209.1
[M]+	454.30777	218.9
[M]-	454.30887	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.31560

216.5

[M+Na]+

477.29754

219.5

[M-H]-

453.30104

217.1

[M+NH4]+

472.34214

226.3

[M+K]+

493.27148

214.7

[M+H-H2O]+

437.30558

210.5

[M+HCOO]-

499.30652

224.7

[M+CH3COO]-

513.32217

237.0

[M+Na-2H]-

475.28299

209.1

[M]+

454.30777

218.9

[M]-

454.30887

218.9

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

13'-carboxy-alpha-tocotrienol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe