CID 5282284

1-o-hexadecyl-2-(9z-octadecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C37H72O4
SMILES
CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1
InChIKey
ZDRGKGZHXIWXJD-MEVCPPAWSA-N
Compound name
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

580.5431 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.55038 258.2
[M+Na]+ 603.53232 262.5
[M-H]- 579.53582 241.3
[M+NH4]+ 598.57692 257.7
[M+K]+ 619.50626 264.0
[M+H-H2O]+ 563.54036 257.4
[M+HCOO]- 625.54130 261.8
[M+CH3COO]- 639.55695 261.5
[M+Na-2H]- 601.51777 241.0
[M]+ 580.54255 257.4
[M]- 580.54365 257.4
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

patents stripe