CID 56937650

1-tridecanoyl-2-heptadecanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C55H94O6
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,28-29,32-33,39,42,52H,4-6,8-9,11-15,17-18,20-23,25,27,30-31,34-38,40-41,43-51H2,1-3H3/b10-7-,19-16-,26-24-,29-28-,33-32-,42-39-/t52-/m1/s1
InChIKey
CYJPXYNRNGTOJF-YXNAHCSTSA-N
Compound name
[(2R)-2-heptadecanoyloxy-3-tridecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.705 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.71228 307.2
[M+Na]+ 873.69422 313.8
[M-H]- 849.69772 294.3
[M+NH4]+ 868.73882 315.8
[M+K]+ 889.66816 320.2
[M+H-H2O]+ 833.70226 307.7
[M+HCOO]- 895.70320 307.2
[M+CH3COO]- 909.71885 307.9
[M+Na-2H]- 871.67967 287.8
[M]+ 850.70445 307.8
[M]- 850.70555 307.8
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.