CID 131767791

Cl(16:1(9z)/16:1(9z)/18:1(11z)/18:1(11z))

Structural Information

Molecular Formula
C77H142O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C77H142O17P2/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/h25-32,71-73,78H,5-24,33-70H2,1-4H3,(H,83,84)(H,85,86)/b29-25-,30-26-,31-27-,32-28-/t71-,72+,73+/m0/s1
InChIKey
CPYOFDDGTPBOKR-PCENTDNRSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1400.9722 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1401.9795 426.6
[M+Na]+ 1423.9614 420.1
[M-H]- 1399.9649 418.2
[M+NH4]+ 1419.0060 444.4
[M+K]+ 1439.9354 436.3
[M+H-H2O]+ 1383.9695 408.0
[M+HCOO]- 1445.9704 406.0
[M+CH3COO]- 1459.9861 372.8
[M+Na-2H]- 1421.9469 390.1
[M]+ 1400.9717 448.7
[M]- 1400.9727 448.7
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.