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
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 269.5
[M+Na]+ 647.55852 269.6
[M+NH4]+ 642.60312 270.2
[M+K]+ 663.53246 270.0
[M-H]- 623.56202 253.7
[M+Na-2H]- 645.54397 267.2
[M]+ 624.56875 265.4
[M]- 624.56985 265.4
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.