CID 53481462

13'-carboxy-alpha-tocotrienol

Structural Information

Molecular Formula
C29H42O4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.30832 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.31560 217.4
[M+Na]+ 477.29754 225.4
[M+NH4]+ 472.34214 222.1
[M+K]+ 493.27148 217.9
[M-H]- 453.30104 217.4
[M+Na-2H]- 475.28299 216.1
[M]+ 454.30777 218.3
[M]- 454.30887 218.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.