CID 73242165

Byrsonic acid

Structural Information

Molecular Formula
C26H48O6
SMILES
CCCCCCCCCCCCCCC[C@H](CCC[C@H](CC(=O)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C26H48O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(31-22(2)27)19-17-20-25(21-26(29)30)32-23(3)28/h24-25H,4-21H2,1-3H3,(H,29,30)/t24-,25-/m1/s1
InChIKey
ZHSKWVYVCJTAJW-JWQCQUIFSA-N
Compound name
(3R,7R)-3,7-diacetyloxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

456.3451 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.35238 220.4
[M+Na]+ 479.33432 227.6
[M-H]- 455.33782 214.3
[M+NH4]+ 474.37892 226.8
[M+K]+ 495.30826 225.7
[M+H-H2O]+ 439.34236 223.0
[M+HCOO]- 501.34330 222.2
[M+CH3COO]- 515.35895 235.7
[M+Na-2H]- 477.31977 209.8
[M]+ 456.34455 220.7
[M]- 456.34565 220.7
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