CID 59769800

20-(tert-butoxy)-20-oxoicosanoic acid

Structural Information

Molecular Formula
C24H46O4
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C24H46O4/c1-24(2,3)28-23(27)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22(25)26/h4-21H2,1-3H3,(H,25,26)
InChIKey
JUCDAUSILDWYOA-UHFFFAOYSA-N
Compound name
20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

628
Patents

398.3396 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.34688 210.5
[M+Na]+ 421.32882 210.4
[M-H]- 397.33232 206.5
[M+NH4]+ 416.37342 208.7
[M+K]+ 437.30276 206.9
[M+H-H2O]+ 381.33686 203.4
[M+HCOO]- 443.33780 217.1
[M+CH3COO]- 457.35345 224.9
[M+Na-2H]- 419.31427 206.2
[M]+ 398.33905 219.2
[M]- 398.34015 219.2
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