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

101
Patents

354.3134 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.32068 199.0
[M+Na]+ 377.30262 199.7
[M-H]- 353.30612 196.4
[M+NH4]+ 372.34722 211.9
[M+K]+ 393.27656 196.4
[M+H-H2O]+ 337.31066 191.4
[M+HCOO]- 399.31160 216.6
[M+CH3COO]- 413.32725 220.1
[M+Na-2H]- 375.28807 195.0
[M]+ 354.31285 207.9
[M]- 354.31395 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