CID 151217056

Schembl27216277

Structural Information

Molecular Formula
C17H32O4
SMILES
CC(C)CCCCCCCCCCOC(=O)CCC(=O)O
InChI
InChI=1S/C17H32O4/c1-15(2)11-9-7-5-3-4-6-8-10-14-21-17(20)13-12-16(18)19/h15H,3-14H2,1-2H3,(H,18,19)
InChIKey
NLMBURFJJFGYNH-UHFFFAOYSA-N
Compound name
4-(11-methyldodecoxy)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

300.23007 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.237346 179.9
[M+Na]+ 323.219288 182.0
[M-H]- 299.222794 176.9
[M+NH4]+ 318.263893 194.2
[M+K]+ 339.193228 180.2
[M+H-H2O]+ 283.227330 173.4
[M+HCOO]- 345.228271 197.0
[M+CH3COO]- 359.243921 205.5
[M+Na-2H]- 321.204736 176.9
[M]+ 300.22952142 185.8
[M]- 300.23061858 185.8
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

patents stripe