CID 18603089

2-octadecanoyl-1-hexadecyl-sn-glycerol

Structural Information

Molecular Formula
C37H74O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC
InChI
InChI=1S/C37H74O4/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/h36,38H,3-35H2,1-2H3/t36-/m0/s1
InChIKey
ALBMTLREXAADKV-BHVANESWSA-N
Compound name
[(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

582.5587 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.56598 260.7
[M+Na]+ 605.54792 264.4
[M-H]- 581.55142 243.0
[M+NH4]+ 600.59252 259.8
[M+K]+ 621.52186 266.4
[M+H-H2O]+ 565.55596 259.8
[M+HCOO]- 627.55690 263.5
[M+CH3COO]- 641.57255 262.8
[M+Na-2H]- 603.53337 242.9
[M]+ 582.55815 260.1
[M]- 582.55925 260.1
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