CID 152059

64236-23-3

Structural Information

Molecular Formula
C31H48O2
SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CCC(C)CCCC(C)CCCC(C)CCCC(C)C
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/h7-8,18-19,22-25H,9-17,20-21H2,1-6H3
InChIKey
XOQNYHSBHIIJMQ-UHFFFAOYSA-N
Compound name
2-methyl-3-(3,7,11,15-tetramethylhexadecyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

34
Patents

452.36542 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.37270 221.0
[M+Na]+ 475.35464 230.7
[M+NH4]+ 470.39924 226.6
[M+K]+ 491.32858 222.1
[M-H]- 451.35814 222.4
[M+Na-2H]- 473.34009 221.3
[M]+ 452.36487 222.7
[M]- 452.36597 222.7
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