CID 56938385

1-(9z-tetradecenoyl)-2-pentadecanoyl-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H96O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,51H,4-14,17,20-23,26,29-50H2,1-3H3/b18-15-,19-16-,25-24-,28-27-/t51-/m1/s1
InChIKey
GRELRRMOQVKIGN-UGDZSRQKSA-N
Compound name
[(2S)-2-pentadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.7207 Da
Monoisotopic Mass

20.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.72798 307.8
[M+Na]+ 863.70992 313.4
[M-H]- 839.71342 293.7
[M+NH4]+ 858.75452 315.9
[M+K]+ 879.68386 320.4
[M+H-H2O]+ 823.71796 308.4
[M+HCOO]- 885.71890 306.5
[M+CH3COO]- 899.73455 307.4
[M+Na-2H]- 861.69537 287.8
[M]+ 840.72015 308.8
[M]- 840.72125 308.8
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.