CID 56937730

1-tridecanoyl-2-(9z-octadecenoyl)-3-docosanoyl-sn-glycerol

Structural Information

Molecular Formula
C56H106O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C56H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-30-25-23-20-17-14-11-8-5-2/h25,30,53H,4-24,26-29,31-52H2,1-3H3/b30-25-/t53-/m1/s1
InChIKey
KJIQAPWOHNHNAE-NOMBDECLSA-N
Compound name
[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-tridecanoyloxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.79895 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.80623 320.0
[M+Na]+ 897.78817 323.4
[M-H]- 873.79167 302.6
[M+NH4]+ 892.83277 327.1
[M+K]+ 913.76211 332.6
[M+H-H2O]+ 857.79621 320.2
[M+HCOO]- 919.79715 315.3
[M+CH3COO]- 933.81280 315.4
[M+Na-2H]- 895.77362 297.7
[M]+ 874.79840 321.8
[M]- 874.79950 321.8
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

No patent data available for this compound.