CID 131802722

Dg(21:0/15:0/0:0)

Structural Information

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

2D Structure

compound 2d structure
2
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]+ 625.576576 266.9
[M+Na]+ 647.558518 270.9
[M-H]- 623.562024 251.5
[M+NH4]+ 642.603123 268.7
[M+K]+ 663.532458 273.7
[M+H-H2O]+ 607.566560 266.6
[M+HCOO]- 669.567501 267.5
[M+CH3COO]- 683.583151 269.3
[M+Na-2H]- 645.543966 249.1
[M]+ 624.56875142 266.3
[M]- 624.56984858 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.