CID 122656297

6-oxohexyl 2-hexyldecanoate

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCCC(CCCCCC)C(=O)OCCCCCC=O
InChI
InChI=1S/C22H42O3/c1-3-5-7-9-10-14-18-21(17-13-8-6-4-2)22(24)25-20-16-12-11-15-19-23/h19,21H,3-18,20H2,1-2H3
InChIKey
YUMIMGCWWZGECY-UHFFFAOYSA-N
Compound name
6-oxohexyl 2-hexyldecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

354.3134 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.320676 199.0
[M+Na]+ 377.302618 199.7
[M-H]- 353.306124 196.4
[M+NH4]+ 372.347223 211.9
[M+K]+ 393.276558 196.4
[M+H-H2O]+ 337.310660 191.4
[M+HCOO]- 399.311601 216.6
[M+CH3COO]- 413.327251 220.1
[M+Na-2H]- 375.288066 195.0
[M]+ 354.31285142 207.9
[M]- 354.31394858 207.9
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