CID 91423

25354-61-4

Structural Information

Molecular Formula
C37H72O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C37H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)42-33-37(31-38,32-39)34-43-36(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-34H2,1-2H3
InChIKey
QSLBMRULKKYEHX-UHFFFAOYSA-N
Compound name
[2-(hexadecanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

312
Patents

612.5329 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.540176 257.0
[M+Na]+ 635.522118 259.0
[M-H]- 611.525624 243.6
[M+NH4]+ 630.566723 257.2
[M+K]+ 651.496058 261.8
[M+H-H2O]+ 595.530160 253.6
[M+HCOO]- 657.531101 260.0
[M+CH3COO]- 671.546751 263.0
[M+Na-2H]- 633.507566 238.9
[M]+ 612.53235142 256.8
[M]- 612.53344858 256.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe