CID 131767803

Cl(16:1(9z)/16:1(9z)/18:1(9z)/18:2(9z,12z))

Structural Information

Molecular Formula
C77H140O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C77H140O17P2/c1-5-9-13-17-21-25-29-33-35-39-42-46-50-54-58-62-75(80)88-68-73(94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2)70-92-96(85,86)90-66-71(78)65-89-95(83,84)91-69-72(93-76(81)63-59-55-51-47-43-38-32-28-24-20-16-12-8-4)67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3/h22,26-28,31-36,71-73,78H,5-21,23-25,29-30,37-70H2,1-4H3,(H,83,84)(H,85,86)/b26-22-,31-27-,32-28-,35-33-,36-34-/t71-,72+,73+/m0/s1
InChIKey
RLHADWVHCWGFFY-RMJIKFKASA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1398.9565 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1399.9638 425.0
[M+Na]+ 1421.9457 419.1
[M-H]- 1397.9492 417.4
[M+NH4]+ 1416.9903 443.1
[M+K]+ 1437.9197 434.8
[M+H-H2O]+ 1381.9538 406.5
[M+HCOO]- 1443.9547 405.2
[M+CH3COO]- 1457.9704 372.2
[M+Na-2H]- 1419.9312 389.0
[M]+ 1398.9560 446.9
[M]- 1398.9570 446.9
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.