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

410
Patents

342.277 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.28428 192.7
[M+Na]+ 365.26622 194.3
[M-H]- 341.26972 189.4
[M+NH4]+ 360.31082 205.6
[M+K]+ 381.24016 191.7
[M+H-H2O]+ 325.27426 186.3
[M+HCOO]- 387.27520 208.2
[M+CH3COO]- 401.29085 213.2
[M+Na-2H]- 363.25167 190.4
[M]+ 342.27645 199.9
[M]- 342.27755 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