CID 27282473

843666-40-0

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

1225
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 198.4
[M+Na]+ 393.29754 203.4
[M+NH4]+ 388.34214 203.3
[M+K]+ 409.27148 197.8
[M-H]- 369.30104 194.1
[M+Na-2H]- 391.28299 196.0
[M]+ 370.30777 197.4
[M]- 370.30887 197.4
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