CID 24779566

Cl(1'-[14:1/14:1],3'-[14:1/15:1])[rac]

Structural Information

Molecular Formula
C66H120O17P2
SMILES
CCCC/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC)O
InChI
InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1
InChIKey
OIEUMLIZWTVHPY-VDZALVTCSA-N
Compound name
[(2R)-1-[[3-[[(2R)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-10-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1246.8 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1247.8073 399.0
[M+Na]+ 1269.7892 394.0
[M-H]- 1245.7927 394.5
[M+NH4]+ 1264.8338 416.6
[M+K]+ 1285.7632 406.0
[M+H-H2O]+ 1229.7973 380.7
[M+HCOO]- 1291.7982 382.0
[M+CH3COO]- 1305.8139 352.3
[M+Na-2H]- 1267.7747 365.3
[M]+ 1246.7995 416.2
[M]- 1246.8005 416.2
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.