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
1
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]+ 317.268626 186.6
[M+Na]+ 339.250568 187.5
[M-H]- 315.254074 181.9
[M+NH4]+ 334.295173 199.6
[M+K]+ 355.224508 185.2
[M+H-H2O]+ 299.258610 180.0
[M+HCOO]- 361.259551 201.5
[M+CH3COO]- 375.275201 206.7
[M+Na-2H]- 337.236016 182.4
[M]+ 316.26080142 191.6
[M]- 316.26189858 191.6
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.