CID 91721974

Qudrmgfsmxkfsn-uhfffaoysa-n

Structural Information

Molecular Formula
C25H44O4
SMILES
CCCCCCCCCOC(=O)C1CCCCC1C(=O)OC2CC(CC(C2)C)C
InChI
InChI=1S/C25H44O4/c1-4-5-6-7-8-9-12-15-28-24(26)22-13-10-11-14-23(22)25(27)29-21-17-19(2)16-20(3)18-21/h19-23H,4-18H2,1-3H3
InChIKey
QUDRMGFSMXKFSN-UHFFFAOYSA-N
Compound name
2-O-(3,5-dimethylcyclohexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.32397 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.331246 207.5
[M+Na]+ 431.313188 205.8
[M-H]- 407.316694 210.5
[M+NH4]+ 426.357793 217.7
[M+K]+ 447.287128 202.8
[M+H-H2O]+ 391.321230 198.8
[M+HCOO]- 453.322171 218.5
[M+CH3COO]- 467.337821 227.5
[M+Na-2H]- 429.298636 199.5
[M]+ 408.32342142 206.0
[M]- 408.32451858 206.0
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.