CID 131802791

Dg(22:0/13:0/0:0)

Structural Information

Molecular Formula
C38H74O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C38H74O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-24-14-12-10-8-6-4-2/h36,39H,3-35H2,1-2H3/t36-/m0/s1
InChIKey
NXCYDJSQNZMPRG-BHVANESWSA-N
Compound name
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

610.55365 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.560926 263.5
[M+Na]+ 633.542868 267.6
[M-H]- 609.546374 248.5
[M+NH4]+ 628.587473 265.4
[M+K]+ 649.516808 270.0
[M+H-H2O]+ 593.550910 263.4
[M+HCOO]- 655.551851 264.5
[M+CH3COO]- 669.567501 266.6
[M+Na-2H]- 631.528316 246.1
[M]+ 610.55310142 263.0
[M]- 610.55419858 263.0
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.