CID 131802795

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

Structural Information

Molecular Formula
C38H74O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C38H74O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-28-31-37(40)42-34-36(33-39)43-38(41)32-29-26-23-20-21-24-27-30-35(2)3/h35-36,39H,4-34H2,1-3H3/t36-/m0/s1
InChIKey
KBLMTQQTAUOFDN-BHVANESWSA-N
Compound name
[(2S)-3-hydroxy-2-(11-methyldodecanoyloxy)propyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

610.55365 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.560926 262.8
[M+Na]+ 633.542868 267.5
[M-H]- 609.546374 249.4
[M+NH4]+ 628.587473 266.3
[M+K]+ 649.516808 270.4
[M+H-H2O]+ 593.550910 263.3
[M+HCOO]- 655.551851 261.5
[M+CH3COO]- 669.567501 267.3
[M+Na-2H]- 631.528316 246.2
[M]+ 610.55310142 262.5
[M]- 610.55419858 262.5
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.