CID 44256507

Alchornoic acid

Structural Information

Molecular Formula
C20H36O3
SMILES
CCCCC[C@@H]1[C@@H](O1)C/C=C\CCCCCCCCCC(=O)O
InChI
InChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h10,13,18-19H,2-9,11-12,14-17H2,1H3,(H,21,22)/b13-10-/t18-,19+/m1/s1
InChIKey
IQTLUAOJSNPZIR-QOLSVTOYSA-N
Compound name
(Z)-13-[(2S,3R)-3-pentyloxiran-2-yl]tridec-11-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

324.26645 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.27373 183.7
[M+Na]+ 347.25567 188.1
[M-H]- 323.25917 185.7
[M+NH4]+ 342.30027 191.8
[M+K]+ 363.22961 183.7
[M+H-H2O]+ 307.26371 176.0
[M+HCOO]- 369.26465 201.0
[M+CH3COO]- 383.28030 212.4
[M+Na-2H]- 345.24112 183.1
[M]+ 324.26590 192.7
[M]- 324.26700 192.7
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