CID 170085

38621-51-1

Structural Information

Molecular Formula
C21H42O4
SMILES
CCCCCCC(CCCCCCCCCCC(=O)O)OC(C)CO
InChI
InChI=1S/C21H42O4/c1-3-4-5-12-15-20(25-19(2)18-22)16-13-10-8-6-7-9-11-14-17-21(23)24/h19-20,22H,3-18H2,1-2H3,(H,23,24)
InChIKey
OURWLMNRUGYRSC-UHFFFAOYSA-N
Compound name
12-(1-hydroxypropan-2-yloxy)octadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

618
Patents

358.30832 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.31560 199.7
[M+Na]+ 381.29754 199.2
[M-H]- 357.30104 194.4
[M+NH4]+ 376.34214 210.9
[M+K]+ 397.27148 196.2
[M+H-H2O]+ 341.30558 192.5
[M+HCOO]- 403.30652 213.6
[M+CH3COO]- 417.32217 216.2
[M+Na-2H]- 379.28299 194.0
[M]+ 358.30777 205.9
[M]- 358.30887 205.9
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