CID 222178

Aleuritic acid

Structural Information

Molecular Formula
C16H32O5
SMILES
C(CCC[C@H]([C@H](CCCCCCO)O)O)CCCC(=O)O
InChI
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/m1/s1
InChIKey
MEHUJCGAYMDLEL-CABCVRRESA-N
Compound name
(9R,10S)-9,10,16-trihydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

2546
Patents

304.22498 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.23226 177.9
[M+Na]+ 327.21420 181.8
[M+NH4]+ 322.25880 180.5
[M+K]+ 343.18814 178.8
[M-H]- 303.21770 172.3
[M+Na-2H]- 325.19965 174.4
[M]+ 304.22443 176.1
[M]- 304.22553 176.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe