CID 21156087

72906-44-6

Structural Information

Molecular Formula
C25H48O4
SMILES
CCCCCCCCCCCCCCCCCCC(CC(=O)OC(C)C)C(=O)O
InChI
InChI=1S/C25H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(25(27)28)21-24(26)29-22(2)3/h22-23H,4-21H2,1-3H3,(H,27,28)
InChIKey
IBSMGVZOSOGWOK-UHFFFAOYSA-N
Compound name
2-(2-oxo-2-propan-2-yloxyethyl)icosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.35526 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.36254 216.1
[M+Na]+ 435.34448 214.7
[M-H]- 411.34798 204.7
[M+NH4]+ 430.38908 217.0
[M+K]+ 451.31842 211.4
[M+H-H2O]+ 395.35252 208.4
[M+HCOO]- 457.35346 217.5
[M+CH3COO]- 471.36911 229.7
[M+Na-2H]- 433.32993 207.8
[M]+ 412.35471 214.3
[M]- 412.35581 214.3
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.