CID 118702545

Cl(1'-[18:2(9z,12z)/18:1(9z)],3'-[20:0/20:0])

Structural Information

Molecular Formula
C85H160O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C85H160O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h23,27,35-36,41-42,79-81,86H,5-22,24-26,28-34,37-40,43-78H2,1-4H3,(H,91,92)(H,93,94)/b27-23-,41-35-,42-36-/t79-,80-,81-/m1/s1
InChIKey
MWDSVEAZUIMRML-YCPXMTMOSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1515.113 Da
Monoisotopic Mass

30.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1516.1203 446.7
[M+Na]+ 1538.1022 438.7
[M-H]- 1514.1057 434.9
[M+NH4]+ 1533.1468 464.4
[M+K]+ 1554.0762 458.2
[M+H-H2O]+ 1498.1103 428.0
[M+HCOO]- 1560.1112 423.0
[M+CH3COO]- 1574.1269 386.6
[M+Na-2H]- 1536.0877 408.0
[M]+ 1515.1125 472.9
[M]- 1515.1135 472.9
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.