CID 22053175

Schembl3934677

Structural Information

Molecular Formula
C22H42O4
SMILES
CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-14-15-17-20(19-21(23)24)26-22(25)18-16-13-8-6-4-2/h20H,3-19H2,1-2H3,(H,23,24)
InChIKey
HYSAWPWQMOQSDC-UHFFFAOYSA-N
Compound name
3-octanoyloxytetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

370.30832 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.31560 202.4
[M+Na]+ 393.29754 202.4
[M-H]- 369.30104 198.4
[M+NH4]+ 388.34214 205.0
[M+K]+ 409.27148 199.3
[M+H-H2O]+ 353.30558 195.0
[M+HCOO]- 415.30652 210.6
[M+CH3COO]- 429.32217 220.1
[M+Na-2H]- 391.28299 196.8
[M]+ 370.30777 210.2
[M]- 370.30887 210.2
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