CID 118702242

1',3'-bis-[1-(9z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phospho]-sn-glycerol

Structural Information

Molecular Formula
C77H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-41-45-49-53-57-61-74(79)87-67-72(93-76(81)63-59-55-51-47-43-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(94-77(82)64-60-56-52-48-44-38-32-28-24-20-16-12-8-4)68-88-75(80)62-58-54-50-46-42-40-36-34-30-26-22-18-14-10-6-2/h33-36,71-73,78H,5-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/b35-33-,36-34-/t72-,73-/m1/s1
InChIKey
YZWJSAMZESCYDC-VENCYGLXSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[[3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1405.0035 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1406.010776 430.1
[M+Na]+ 1427.992718 422.4
[M-H]- 1403.996224 420.1
[M+NH4]+ 1423.037323 447.3
[M+K]+ 1443.966658 439.5
[M+H-H2O]+ 1388.000760 411.3
[M+HCOO]- 1450.001701 407.9
[M+CH3COO]- 1464.017351 374.0
[M+Na-2H]- 1425.978166 392.7
[M]+ 1405.00295142 452.5
[M]- 1405.00404858 452.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.