CID 27282473

18-(tert-butoxy)-18-oxooctadecanoic acid

Structural Information

Molecular Formula
C22H42O4
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C22H42O4/c1-22(2,3)26-21(25)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(23)24/h4-19H2,1-3H3,(H,23,24)
InChIKey
WDUQJXKBWRNMKI-UHFFFAOYSA-N
Compound name
18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1274
Patents

370.30832 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.31560 201.6
[M+Na]+ 393.29754 202.4
[M-H]- 369.30104 198.0
[M+NH4]+ 388.34214 201.4
[M+K]+ 409.27148 199.3
[M+H-H2O]+ 353.30558 194.9
[M+HCOO]- 415.30652 210.5
[M+CH3COO]- 429.32217 219.1
[M+Na-2H]- 391.28299 198.3
[M]+ 370.30777 209.6
[M]- 370.30887 209.6
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