CID 3068956

1-methyl-2-((1-oxooctyl)oxy)propyl undecanoate

Structural Information

Molecular Formula
C23H44O4
SMILES
CCCCCCCCCCC(=O)OC(C)C(C)OC(=O)CCCCCCC
InChI
InChI=1S/C23H44O4/c1-5-7-9-11-12-13-15-17-19-23(25)27-21(4)20(3)26-22(24)18-16-14-10-8-6-2/h20-21H,5-19H2,1-4H3
InChIKey
SRGXWNCVDLSBEK-UHFFFAOYSA-N
Compound name
3-octanoyloxybutan-2-yl undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.32397 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.33125 207.2
[M+Na]+ 407.31319 207.1
[M-H]- 383.31669 204.6
[M+NH4]+ 402.35779 213.2
[M+K]+ 423.28713 205.2
[M+H-H2O]+ 367.32123 199.6
[M+HCOO]- 429.32217 214.0
[M+CH3COO]- 443.33782 225.8
[M+Na-2H]- 405.29864 200.3
[M]+ 384.32342 216.6
[M]- 384.32452 216.6
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.