CID 131768314

Cl(18:1(11z)/18:1(11z)/22:5(4z,7z,10z,13z,16z)/20:4(5z,8z,11z,14z))

Structural Information

Molecular Formula
C87H148O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C87H148O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-45-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-41-38-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-44-36-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-47-43-35-31-27-23-19-15-11-7-3/h21-22,25-28,31-34,37-38,40,42,46,48,50,52,58,60,62,64,81-83,88H,5-20,23-24,29-30,35-36,39,41,43-45,47,49,51,53-57,59,61,63,65-80H2,1-4H3,(H,93,94)(H,95,96)/b25-21-,26-22-,31-27-,32-28-,37-33-,38-34-,42-40-,50-46-,52-48-,62-58-,64-60-/t81-,82+,83+/m0/s1
InChIKey
HBXMOWMUKRRHBZ-QDSFWGAASA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-11-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

1527.0192 Da
Monoisotopic Mass

25.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1528.0265 439.1
[M+Na]+ 1550.0084 435.4
[M-H]- 1526.0119 432.9
[M+NH4]+ 1545.0530 458.9
[M+K]+ 1565.9824 451.9
[M+H-H2O]+ 1510.0165 420.8
[M+HCOO]- 1572.0174 420.9
[M+CH3COO]- 1586.0331 385.7
[M+Na-2H]- 1547.9939 403.5
[M]+ 1527.0187 464.6
[M]- 1527.0197 464.6
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.