CID 53481468

13'-hydroxy-gamma-tocotrienol

Structural Information

Molecular Formula
C28H42O3
SMILES
CC1=C(C=C2CC[C@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CO)O
InChI
InChI=1S/C28H42O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h10,13-14,18,29-30H,7-9,11-12,15-17,19H2,1-6H3/b20-10+,21-14+,22-13+/t28-/m0/s1
InChIKey
BUWYMGRHXZROTQ-XYSSNJNPSA-N
Compound name
(2S)-2-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,7,8-trimethyl-3,4-dihydrochromen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.3134 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.32068 212.8
[M+Na]+ 449.30262 221.5
[M+NH4]+ 444.34722 218.7
[M+K]+ 465.27656 212.6
[M-H]- 425.30612 213.8
[M+Na-2H]- 447.28807 212.6
[M]+ 426.31285 214.2
[M]- 426.31395 214.2
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.