CID 131802667

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

Structural Information

Molecular Formula
C39H76O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C
InChI
InChI=1S/C39H76O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-38(41)43-35-37(34-40)44-39(42)33-30-27-24-21-18-17-19-22-25-28-31-36(2)3/h36-37,40H,4-35H2,1-3H3/t37-/m0/s1
InChIKey
LHUXLPTWJPTAQM-QNGWXLTQSA-N
Compound name
[(2S)-3-hydroxy-2-(14-methylpentadecanoyloxy)propyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

624.5693 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.576576 266.2
[M+Na]+ 647.558518 270.7
[M-H]- 623.562024 252.4
[M+NH4]+ 642.603123 269.7
[M+K]+ 663.532458 274.0
[M+H-H2O]+ 607.566560 266.6
[M+HCOO]- 669.567501 264.4
[M+CH3COO]- 683.583151 270.0
[M+Na-2H]- 645.543966 249.1
[M]+ 624.56875142 265.8
[M]- 624.56984858 265.8
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.