CID 131768377

Cl(18:1(11z)/18:1(9z)/22:5(4z,7z,10z,13z,16z)/18:1(11z))

Structural Information

Molecular Formula
C85H150O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C85H150O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h21,25-26,28,30,32-33,35,37,39-40,42,46,50,58,62,79-81,86H,5-20,22-24,27,29,31,34,36,38,41,43-45,47-49,51-57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/b25-21-,30-26-,32-28-,37-33-,40-39-,42-35-,50-46-,62-58-/t79-,80+,81+/m0/s1
InChIKey
UQXBYOCARFBFHV-NPTQSIMSSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1505.0348 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1506.0421 420.9
[M+Na]+ 1528.0240 418.5
[M+NH4]+ 1523.0686 432.3
[M+K]+ 1543.9980 428.2
[M-H]- 1504.0275 411.4
[M+Na-2H]- 1526.0095 411.1
[M]+ 1505.0343 421.7
[M]- 1505.0353 421.7
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.