CID 131802137

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

Structural Information

Molecular Formula
C23H44O5
SMILES
CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C23H44O5/c1-4-5-6-9-14-17-23(26)28-21(18-24)19-27-22(25)16-13-11-8-7-10-12-15-20(2)3/h20-21,24H,4-19H2,1-3H3/t21-/m0/s1
InChIKey
MEJVZIARYTZVMT-NRFANRHFSA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] 10-methylundecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.31888 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.32616 209.9
[M+Na]+ 423.30810 209.2
[M-H]- 399.31160 202.0
[M+NH4]+ 418.35270 213.6
[M+K]+ 439.28204 207.1
[M+H-H2O]+ 383.31614 202.3
[M+HCOO]- 445.31708 214.3
[M+CH3COO]- 459.33273 225.1
[M+Na-2H]- 421.29355 202.7
[M]+ 400.31833 210.2
[M]- 400.31943 210.2
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.