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
1
Annotation Hits

0
References

344
Patents

612.5329 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.54018 257.0
[M+Na]+ 635.52212 259.0
[M-H]- 611.52562 243.6
[M+NH4]+ 630.56672 257.2
[M+K]+ 651.49606 261.8
[M+H-H2O]+ 595.53016 253.6
[M+HCOO]- 657.53110 260.0
[M+CH3COO]- 671.54675 263.0
[M+Na-2H]- 633.50757 238.9
[M]+ 612.53235 256.8
[M]- 612.53345 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