CID 3086552

113561-37-8

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]+ 447.383276 219.4
[M+Na]+ 469.365218 222.2
[M-H]- 445.368724 219.5
[M+NH4]+ 464.409823 229.2
[M+K]+ 485.339158 216.1
[M+H-H2O]+ 429.373260 211.9
[M+HCOO]- 491.374201 233.6
[M+CH3COO]- 505.389851 239.7
[M+Na-2H]- 467.350666 213.5
[M]+ 446.37545142 227.8
[M]- 446.37654858 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.