CID 118702177

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

Structural Information

Molecular Formula
C83H158O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C83H158O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-44-40-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-41-36-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h22,26,34,39,77-79,84H,5-21,23-25,27-33,35-38,40-76H2,1-4H3,(H,89,90)(H,91,92)/b26-22-,39-34-/t77-,78+,79+/m0/s1
InChIKey
ZUSNHXUPVKTXPX-UKMLIEJNSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1489.0974 Da
Monoisotopic Mass

29.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1490.1047 444.0
[M+Na]+ 1512.0866 435.7
[M-H]- 1488.0901 432.1
[M+NH4]+ 1507.1312 461.5
[M+K]+ 1528.0606 454.9
[M+H-H2O]+ 1472.0947 425.3
[M+HCOO]- 1534.0956 420.1
[M+CH3COO]- 1548.1113 383.9
[M+Na-2H]- 1510.0721 405.3
[M]+ 1489.0969 469.4
[M]- 1489.0979 469.4
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.