CID 118702417

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

Structural Information

Molecular Formula
C83H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C83H150O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-41-36-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21,25,33,35-37,40-42,46,54,58,77-79,84H,5-20,22-24,26-32,34,38-39,43-45,47-53,55-57,59-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,37-33-,40-35-,41-36-,46-42-,58-54-/t77-,78+,79+/m0/s1
InChIKey
RMNXQIUTQIPPMB-BKGADSECSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1481.0348 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1482.0421 417.9
[M+Na]+ 1504.0240 414.9
[M+NH4]+ 1499.0686 429.3
[M+K]+ 1519.9980 424.8
[M-H]- 1480.0275 407.7
[M+Na-2H]- 1502.0095 408.0
[M]+ 1481.0343 418.4
[M]- 1481.0353 418.4
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

No patent data available for this compound.