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

18
Patents

324.26645 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.273726 183.7
[M+Na]+ 347.255668 188.1
[M-H]- 323.259174 185.7
[M+NH4]+ 342.300273 191.8
[M+K]+ 363.229608 183.7
[M+H-H2O]+ 307.263710 176.0
[M+HCOO]- 369.264651 201.0
[M+CH3COO]- 383.280301 212.4
[M+Na-2H]- 345.241116 183.1
[M]+ 324.26590142 192.7
[M]- 324.26699858 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