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 186.6
[M+Na]+ 339.25057 187.5
[M-H]- 315.25407 181.9
[M+NH4]+ 334.29517 199.6
[M+K]+ 355.22451 185.2
[M+H-H2O]+ 299.25861 180.0
[M+HCOO]- 361.25955 201.5
[M+CH3COO]- 375.27520 206.7
[M+Na-2H]- 337.23602 182.4
[M]+ 316.26080 191.6
[M]- 316.26190 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.