CID 9543688

1-hexadecanoyl-2-octadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C37H72O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1
InChIKey
ONCLVQFEAFTXMN-DHUJRADRSA-N
Compound name
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

21
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 260.1
[M+Na]+ 619.52718 264.4
[M-H]- 595.53068 245.5
[M+NH4]+ 614.57178 262.0
[M+K]+ 635.50112 266.4
[M+H-H2O]+ 579.53522 260.1
[M+HCOO]- 641.53616 261.5
[M+CH3COO]- 655.55181 263.8
[M+Na-2H]- 617.51263 243.2
[M]+ 596.53741 259.6
[M]- 596.53851 259.6
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