CID 57817723

16-(tert-butoxy)-16-oxohexadecanoic acid

Structural Information

Molecular Formula
C20H38O4
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C20H38O4/c1-20(2,3)24-19(23)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18(21)22/h4-17H2,1-3H3,(H,21,22)
InChIKey
HXJICNOLPKEOLU-UHFFFAOYSA-N
Compound name
16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

398
Patents

342.277 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.284276 192.7
[M+Na]+ 365.266218 194.3
[M-H]- 341.269724 189.4
[M+NH4]+ 360.310823 205.6
[M+K]+ 381.240158 191.7
[M+H-H2O]+ 325.274260 186.3
[M+HCOO]- 387.275201 208.2
[M+CH3COO]- 401.290851 213.2
[M+Na-2H]- 363.251666 190.4
[M]+ 342.27645142 199.9
[M]- 342.27754858 199.9
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