CID 131802136

Dg(12:0/8:0/0:0)

Structural Information

Molecular Formula
C23H44O5
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChI
InChI=1S/C23H44O5/c1-3-5-7-9-10-11-12-14-15-17-22(25)27-20-21(19-24)28-23(26)18-16-13-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1
InChIKey
PSEZJJPEDCDLIP-NRFANRHFSA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.31888 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.32616 209.4
[M+Na]+ 423.30810 209.0
[M-H]- 399.31160 201.0
[M+NH4]+ 418.35270 212.5
[M+K]+ 439.28204 206.3
[M+H-H2O]+ 383.31614 201.6
[M+HCOO]- 445.31708 217.1
[M+CH3COO]- 459.33273 224.3
[M+Na-2H]- 421.29355 203.5
[M]+ 400.31833 219.0
[M]- 400.31943 219.0
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.