CID 9543719

1-heptadecanoyl-2-eicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C40H78O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C40H78O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3/t38-/m0/s1
InChIKey
MNIJQRRHLOPIBZ-LHEWISCISA-N
Compound name
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

638.5849 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.59218 270.2
[M+Na]+ 661.57412 274.0
[M-H]- 637.57762 254.5
[M+NH4]+ 656.61872 272.1
[M+K]+ 677.54806 277.3
[M+H-H2O]+ 621.58216 269.9
[M+HCOO]- 683.58310 270.4
[M+CH3COO]- 697.59875 272.0
[M+Na-2H]- 659.55957 252.0
[M]+ 638.58435 269.7
[M]- 638.58545 269.7
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

No patent data available for this compound.