CID 110945

1,9,10-octadecanetriol

Structural Information

Molecular Formula
C18H38O3
SMILES
CCCCCCCCC(C(CCCCCCCCO)O)O
InChI
InChI=1S/C18H38O3/c1-2-3-4-5-8-11-14-17(20)18(21)15-12-9-6-7-10-13-16-19/h17-21H,2-16H2,1H3
InChIKey
RGQVEMVVEFTMJD-UHFFFAOYSA-N
Compound name
octadecane-1,9,10-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

302.2821 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.28938 185.1
[M+Na]+ 325.27132 185.5
[M-H]- 301.27482 178.9
[M+NH4]+ 320.31592 198.0
[M+K]+ 341.24526 181.8
[M+H-H2O]+ 285.27936 178.7
[M+HCOO]- 347.28030 199.0
[M+CH3COO]- 361.29595 202.9
[M+Na-2H]- 323.25677 181.6
[M]+ 302.28155 188.1
[M]- 302.28265 188.1
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