CID 118702187

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

Structural Information

Molecular Formula
C87H162O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C87H162O17P2/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/h23,27,35,39,46,50,58,62,81-83,88H,5-22,24-26,28-34,36-38,40-45,47-49,51-57,59-61,63-80H2,1-4H3,(H,93,94)(H,95,96)/b27-23-,39-35-,50-46-,62-58-/t81-,82-,83-/m1/s1
InChIKey
BXTINTODKWHLCP-YRODWFQTSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-octadecanoyloxypropoxy]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

1541.1288 Da
Monoisotopic Mass

30.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1542.1361 449.3
[M+Na]+ 1564.1180 441.7
[M-H]- 1540.1215 437.6
[M+NH4]+ 1559.1626 467.4
[M+K]+ 1580.0920 461.4
[M+H-H2O]+ 1524.1261 430.7
[M+HCOO]- 1586.1270 425.8
[M+CH3COO]- 1600.1427 389.3
[M+Na-2H]- 1562.1035 410.7
[M]+ 1541.1283 476.3
[M]- 1541.1293 476.3
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.