CID 131766971

Cl(16:0/16:1(9z)/16:1(9z)/18:1(11z))

Structural Information

Molecular Formula
C75H140O17P2
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)CCCCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C75H140O17P2/c1-5-9-13-17-21-25-29-33-34-38-42-46-50-54-58-62-75(80)92-71(66-86-73(78)60-56-52-48-44-40-36-31-27-23-19-15-11-7-3)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-37-32-28-24-20-16-12-8-4)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h25,27-29,31-32,69-71,76H,5-24,26,30,33-68H2,1-4H3,(H,81,82)(H,83,84)/b29-25-,31-27-,32-28-/t69-,70+,71+/m0/s1
InChIKey
BPFNXVVSANUGNR-LVSBVTKKSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1374.9565 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1375.9638 423.5
[M+Na]+ 1397.9457 416.7
[M-H]- 1373.9492 415.0
[M+NH4]+ 1392.9903 440.9
[M+K]+ 1413.9197 432.6
[M+H-H2O]+ 1357.9538 404.8
[M+HCOO]- 1419.9547 402.7
[M+CH3COO]- 1433.9704 369.9
[M+Na-2H]- 1395.9312 387.0
[M]+ 1374.9560 444.8
[M]- 1374.9570 444.8
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.