CID 3086552

Brn 2016678

Structural Information

Molecular Formula
C29H50O3
SMILES
CCCCCCCCCCCCCCCCC(C)(CCC1=C(C(=O)C(=C(C1=O)C)C)C)O
InChI
InChI=1S/C29H50O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29(5,32)22-20-26-25(4)27(30)23(2)24(3)28(26)31/h32H,6-22H2,1-5H3
InChIKey
MMRJMBZSARWOAY-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.376 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 219.4
[M+Na]+ 469.36522 222.2
[M-H]- 445.36872 219.5
[M+NH4]+ 464.40982 229.2
[M+K]+ 485.33916 216.1
[M+H-H2O]+ 429.37326 211.9
[M+HCOO]- 491.37420 233.6
[M+CH3COO]- 505.38985 239.7
[M+Na-2H]- 467.35067 213.5
[M]+ 446.37545 227.8
[M]- 446.37655 227.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.