CID 118702513

Cl(1'-[18:2(9z,12z)/18:0],3'-[20:4(5z,8z,11z,14z)/18:1(9z)])

Structural Information

Molecular Formula
C83H148O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)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)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,25-26,33-34,36-37,39,41-42,44,52,56,77-79,84H,5-20,23-24,27-32,35,38,40,43,45-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,37-33-,39-34-,41-36-,44-42-,56-52-/t77-,78-,79-/m1/s1
InChIKey
PQHLOVBEKFMDSZ-DBGFQAENSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1479.0192 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1480.0265 435.8
[M+Na]+ 1502.0084 430.3
[M-H]- 1478.0119 427.8
[M+NH4]+ 1497.0530 454.5
[M+K]+ 1517.9824 447.2
[M+H-H2O]+ 1462.0165 417.3
[M+HCOO]- 1524.0174 415.7
[M+CH3COO]- 1538.0331 381.3
[M+Na-2H]- 1499.9939 399.3
[M]+ 1479.0187 460.1
[M]- 1479.0197 460.1
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.