CID 101527449

5-pdahsa

Structural Information

Molecular Formula
C33H64O4
SMILES
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
InChI
InChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-33(36)37-31(28-26-29-32(34)35)27-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,34,35)
InChIKey
TYRNUMHGCISNJL-UHFFFAOYSA-N
Compound name
5-pentadecanoyloxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.48047 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.48775 243.2
[M+Na]+ 547.46969 248.6
[M-H]- 523.47319 229.3
[M+NH4]+ 542.51429 244.4
[M+K]+ 563.44363 249.2
[M+H-H2O]+ 507.47773 243.5
[M+HCOO]- 569.47867 245.9
[M+CH3COO]- 583.49432 251.7
[M+Na-2H]- 545.45514 228.4
[M]+ 524.47992 242.8
[M]- 524.48102 242.8
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

No patent data available for this compound.