CID 56936509

1,2-ditridecanoyl-3-(8z,11z,14z-eicosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C49H88O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCC
InChI
InChI=1S/C49H88O6/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-48(51)54-45-46(55-49(52)43-40-37-34-30-21-18-15-12-9-6-3)44-53-47(50)41-38-35-32-29-20-17-14-11-8-5-2/h16,19,23-24,26-27,46H,4-15,17-18,20-22,25,28-45H2,1-3H3/b19-16-,24-23-,27-26-/t46-/m1/s1
InChIKey
PNEQWRCPPILUDA-NIBWYIFTSA-N
Compound name
[(2R)-2,3-di(tridecanoyloxy)propyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.6581 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.66538 294.4
[M+Na]+ 795.64732 300.2
[M-H]- 771.65082 281.3
[M+NH4]+ 790.69192 302.2
[M+K]+ 811.62126 305.6
[M+H-H2O]+ 755.65536 295.4
[M+HCOO]- 817.65630 294.0
[M+CH3COO]- 831.67195 295.7
[M+Na-2H]- 793.63277 275.8
[M]+ 772.65755 295.2
[M]- 772.65865 295.2
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.