CID 131766970

Cl(16:0/16:1(9z)/16:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C73H136O17P2
SMILES
CCCCCCCCCCCCCCCC(=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\CCCCCC
InChI
InChI=1S/C73H136O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,27-29,31-32,67-69,74H,5-24,26,30,33-66H2,1-4H3,(H,79,80)(H,81,82)/b29-25-,31-27-,32-28-/t67-,68-,69-/m1/s1
InChIKey
VBKVDKSJQJMNLZ-KFICWGIBSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1346.9253 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1347.9326 418.5
[M+Na]+ 1369.9145 412.0
[M-H]- 1345.9180 410.7
[M+NH4]+ 1364.9591 436.0
[M+K]+ 1385.8885 427.2
[M+H-H2O]+ 1329.9226 400.0
[M+HCOO]- 1391.9235 398.4
[M+CH3COO]- 1405.9392 366.3
[M+Na-2H]- 1367.9000 382.6
[M]+ 1346.9248 439.0
[M]- 1346.9258 439.0
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.