CID 118702926

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

Structural Information

Molecular Formula
C83H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C83H150O17P2/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/h21,25,33-35,37,39-40,42,44,52,56,77-79,84H,5-20,22-24,26-32,36,38,41,43,45-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,37-33-,39-34-,40-35-,44-42-,56-52-/t77-,78+,79+/m0/s1
InChIKey
QPBPWRXHZQOFIP-GLEKOJQNSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
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 437.3
[M+Na]+ 1504.0240 431.2
[M-H]- 1480.0275 428.5
[M+NH4]+ 1499.0686 455.7
[M+K]+ 1519.9980 448.6
[M+H-H2O]+ 1464.0321 418.7
[M+HCOO]- 1526.0330 416.4
[M+CH3COO]- 1540.0487 381.9
[M+Na-2H]- 1502.0095 400.4
[M]+ 1481.0343 461.9
[M]- 1481.0353 461.9
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.