CID 5280585

Phytonadiol

Structural Information

Molecular Formula
C31H48O2
SMILES
CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O
InChI
InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey
BUFJIHPUGZHTHL-NKFFZRIASA-N
Compound name
2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

1088
Patents

452.36542 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.37270 223.0
[M+Na]+ 475.35464 232.5
[M+NH4]+ 470.39924 228.2
[M+K]+ 491.32858 224.2
[M-H]- 451.35814 223.9
[M+Na-2H]- 473.34009 223.0
[M]+ 452.36487 224.5
[M]- 452.36597 224.5
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