CID 447681

Alpha-tocopherylhydroquinone

Structural Information

Molecular Formula
C29H52O3
SMILES
CC1=C(C(=C(C(=C1O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)C
InChI
InChI=1S/C29H52O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,30-32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKey
JOURHZSBLWSODQ-IEOSBIPESA-N
Compound name
2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylbenzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

218
Patents

448.39163 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.39891 220.9
[M+Na]+ 471.38085 222.5
[M-H]- 447.38435 218.8
[M+NH4]+ 466.42545 229.2
[M+K]+ 487.35479 217.6
[M+H-H2O]+ 431.38889 214.4
[M+HCOO]- 493.38983 230.2
[M+CH3COO]- 507.40548 238.5
[M+Na-2H]- 469.36630 211.3
[M]+ 448.39108 226.4
[M]- 448.39218 226.4
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

patents stripe