CID 53478188

Dg(20:0/16:0/0:0)

Structural Information

Molecular Formula
C39H76O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1
InChIKey
AAWNBEJOCRYVJE-QNGWXLTQSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

624.5693 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.57658 266.9
[M+Na]+ 647.55852 270.9
[M-H]- 623.56202 251.5
[M+NH4]+ 642.60312 268.7
[M+K]+ 663.53246 273.7
[M+H-H2O]+ 607.56656 266.6
[M+HCOO]- 669.56750 267.5
[M+CH3COO]- 683.58315 269.3
[M+Na-2H]- 645.54397 249.1
[M]+ 624.56875 266.3
[M]- 624.56985 266.3
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.