CID 167795

Aggreceride a

Structural Information

Molecular Formula
C18H36O4
SMILES
CC[C@H](C)CCCCCCCCCCC(=O)OC[C@@H](CO)O
InChI
InChI=1S/C18H36O4/c1-3-16(2)12-10-8-6-4-5-7-9-11-13-18(21)22-15-17(20)14-19/h16-17,19-20H,3-15H2,1-2H3/t16-,17+/m0/s1
InChIKey
HLQJYDUSPITBCP-DLBZAZTESA-N
Compound name
[(2R)-2,3-dihydroxypropyl] (12S)-12-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

316.26135 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.26863 183.3
[M+Na]+ 339.25057 188.4
[M+NH4]+ 334.29517 186.9
[M+K]+ 355.22451 183.7
[M-H]- 315.25407 179.3
[M+Na-2H]- 337.23602 181.0
[M]+ 316.26080 182.3
[M]- 316.26190 182.3
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

No patent data available for this compound.