CID 171120176

Fahfa(3:0/2-o-21:0)

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCCCCCCCCCCCCCCCCC(C(=O)O)OC(=O)CC
InChI
InChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24(26)27)28-23(25)4-2/h22H,3-21H2,1-2H3,(H,26,27)
InChIKey
XSSCHKHWCDQQDP-UHFFFAOYSA-N
Compound name
2-propanoyloxyhenicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.3396 Da
Monoisotopic Mass

10.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.