CID 5282935

Ustilic acid

Structural Information

Molecular Formula
C16H32O5
SMILES
C(CCCCCCC(C(=O)O)O)CCCCCCC(O)O
InChI
InChI=1S/C16H32O5/c17-14(16(20)21)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h14-15,17-19H,1-13H2,(H,20,21)
InChIKey
IJBFCIWULVHRPT-UHFFFAOYSA-N
Compound name
2,16,16-trihydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

304.22498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.23226 180.2
[M+Na]+ 327.21420 180.9
[M-H]- 303.21770 173.0
[M+NH4]+ 322.25880 192.0
[M+K]+ 343.18814 177.9
[M+H-H2O]+ 287.22224 174.0
[M+HCOO]- 349.22318 193.0
[M+CH3COO]- 363.23883 198.7
[M+Na-2H]- 325.19965 176.2
[M]+ 304.22443 182.1
[M]- 304.22553 182.1
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