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

16
Patents

370.30832 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.315596 202.4
[M+Na]+ 393.297538 202.4
[M-H]- 369.301044 198.4
[M+NH4]+ 388.342143 205.0
[M+K]+ 409.271478 199.3
[M+H-H2O]+ 353.305580 195.0
[M+HCOO]- 415.306521 210.6
[M+CH3COO]- 429.322171 220.1
[M+Na-2H]- 391.282986 196.8
[M]+ 370.30777142 210.2
[M]- 370.30886858 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