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]+ 399.34688 211.3
[M+Na]+ 421.32882 210.4
[M-H]- 397.33232 206.9
[M+NH4]+ 416.37342 212.3
[M+K]+ 437.30276 206.8
[M+H-H2O]+ 381.33686 203.5
[M+HCOO]- 443.33780 217.2
[M+CH3COO]- 457.35345 226.0
[M+Na-2H]- 419.31427 204.6
[M]+ 398.33905 219.8
[M]- 398.34015 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.