CID 19753453

71431-35-1

Structural Information

Molecular Formula
C37H72O5
SMILES
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-35(38)34-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3
InChIKey
WDSOLIGXMKFAGU-UHFFFAOYSA-N
Compound name
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

596.53796 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.54524 262.9
[M+Na]+ 619.52718 263.2
[M+NH4]+ 614.57178 263.6
[M+K]+ 635.50112 263.1
[M-H]- 595.53068 247.7
[M+Na-2H]- 617.51263 261.2
[M]+ 596.53741 258.9
[M]- 596.53851 258.9
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

patents stripe