CID 118702813

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

Structural Information

Molecular Formula
C85H162O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C85H162O17P2/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/h24,28,36,42,79-81,86H,5-23,25-27,29-35,37-41,43-78H2,1-4H3,(H,91,92)(H,93,94)/b28-24-,42-36-/t79-,80+,81+/m0/s1
InChIKey
GDHGZOYGARHGFC-KBVAUBQYSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1517.1288 Da
Monoisotopic Mass

31.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1518.1361 448.5
[M+Na]+ 1540.1180 439.9
[M-H]- 1516.1215 435.9
[M+NH4]+ 1535.1626 466.0
[M+K]+ 1556.0920 459.9
[M+H-H2O]+ 1500.1261 429.7
[M+HCOO]- 1562.1270 424.0
[M+CH3COO]- 1576.1427 387.1
[M+Na-2H]- 1538.1035 409.4
[M]+ 1517.1283 474.9
[M]- 1517.1293 474.9
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.