CID 56936772

1-(9z-pentadecenoyl)-2,3-di-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C62H94O6
SMILES
CCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C62H94O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-34,37-38,40-41,46-47,49-50,59H,4-6,9,12-15,22-24,29-30,35-36,39,42-45,48,51-58H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,33-31-,34-32-,40-37-,41-38-,49-46-,50-47-/t59-/m1/s1
InChIKey
UWVAHVNHWLISCE-YGICOYMVSA-N
Compound name
[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (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

934.705 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.71228 317.1
[M+Na]+ 957.69422 326.9
[M-H]- 933.69772 307.5
[M+NH4]+ 952.73882 328.0
[M+K]+ 973.66816 332.7
[M+H-H2O]+ 917.70226 317.4
[M+HCOO]- 979.70320 320.5
[M+CH3COO]- 993.71885 318.3
[M+Na-2H]- 955.67967 298.6
[M]+ 934.70445 317.1
[M]- 934.70555 317.1
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.