CID 118702887

1'-[1-(5z,8z,11z,14z-eicosatetraenoyl)-2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-octadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phospho]-sn-glycerol

Structural Information

Molecular Formula
C83H146O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C83H146O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(74-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,36-37,41-42,45-46,52,54,56,58,77-79,84H,5-20,23-24,27-32,35,38-40,43-44,47-51,53,55,57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,36-33-,37-34-,45-41-,46-42-,56-52-,58-54-/t77-,78-,79-/m1/s1
InChIKey
JPGQRRGWEOJNLH-APYLPIBHSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

1477.0035 Da
Monoisotopic Mass

25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1478.0108 434.4
[M+Na]+ 1499.9927 429.4
[M-H]- 1475.9962 427.1
[M+NH4]+ 1495.0373 453.3
[M+K]+ 1515.9667 445.9
[M+H-H2O]+ 1460.0008 415.9
[M+HCOO]- 1522.0017 415.0
[M+CH3COO]- 1536.0174 380.8
[M+Na-2H]- 1497.9782 398.3
[M]+ 1477.0030 458.5
[M]- 1477.0040 458.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe