CID 71350307

16742-47-5

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)O)OC(=O)C
InChI
InChI=1S/C24H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24(26)27)28-22(2)25/h23H,3-21H2,1-2H3,(H,26,27)
InChIKey
IGAHVVXWCZACAO-UHFFFAOYSA-N
Compound name
2-acetyloxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

398.3396 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.346876 211.3
[M+Na]+ 421.328818 210.4
[M-H]- 397.332324 206.9
[M+NH4]+ 416.373423 212.3
[M+K]+ 437.302758 206.8
[M+H-H2O]+ 381.336860 203.5
[M+HCOO]- 443.337801 217.2
[M+CH3COO]- 457.353451 226.0
[M+Na-2H]- 419.314266 204.6
[M]+ 398.33905142 219.8
[M]- 398.34014858 219.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe