CID 118702402

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

Structural Information

Molecular Formula
C87H160O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C87H160O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(77-97-84(89)71-67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4)103-86(91)73-69-65-61-57-53-49-45-41-38-34-30-26-22-18-14-10-6-2/h23,27,35-36,39,43,46,50,58,62,81-83,88H,5-22,24-26,28-34,37-38,40-42,44-45,47-49,51-57,59-61,63-80H2,1-4H3,(H,93,94)(H,95,96)/b27-23-,39-35-,43-36-,50-46-,62-58-/t81-,82-,83-/m1/s1
InChIKey
UZFIAJULKDLGNQ-OMNLXHGHSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1539.113 Da
Monoisotopic Mass

29.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1540.1203 447.7
[M+Na]+ 1562.1022 440.5
[M-H]- 1538.1057 436.7
[M+NH4]+ 1557.1468 465.9
[M+K]+ 1578.0762 459.8
[M+H-H2O]+ 1522.1103 429.0
[M+HCOO]- 1584.1112 424.9
[M+CH3COO]- 1598.1269 388.8
[M+Na-2H]- 1560.0877 409.5
[M]+ 1539.1125 474.5
[M]- 1539.1135 474.5
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.