CID 71768135

2-methyl-6-phytylquinol

Structural Information

Molecular Formula
C27H46O2
SMILES
CC1=CC(=CC(=C1O)C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
InChI
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1
InChIKey
GTWCNYRFOZKWTL-UOFXASEASA-N
Compound name
2-methyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

109
Patents

402.3498 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.357076 210.7
[M+Na]+ 425.339018 211.7
[M-H]- 401.342524 209.5
[M+NH4]+ 420.383623 220.9
[M+K]+ 441.312958 206.3
[M+H-H2O]+ 385.347060 203.4
[M+HCOO]- 447.348001 222.8
[M+CH3COO]- 461.363651 229.4
[M+Na-2H]- 423.324466 201.4
[M]+ 402.34925142 214.1
[M]- 402.35034858 214.1
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