CID 118702230

Cl(1'-[18:1(9z)/16:0],3'-[16:0/16:0])

Structural Information

Molecular Formula
C75H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C75H144O17P2/c1-5-9-13-17-21-25-29-33-34-38-40-44-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-46-42-37-32-28-24-20-16-12-8-4)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(91-74(79)61-57-53-49-45-41-36-31-27-23-19-15-11-7-3)65-85-72(77)59-55-51-47-43-39-35-30-26-22-18-14-10-6-2/h33-34,69-71,76H,5-32,35-68H2,1-4H3,(H,81,82)(H,83,84)/b34-33-/t69-,70+,71+/m0/s1
InChIKey
NLIVPYVMHKSDIX-UTCPCMCDSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1378.9879 Da
Monoisotopic Mass

26.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1379.9952 427.0
[M+Na]+ 1401.9771 419.1
[M-H]- 1377.9806 416.9
[M+NH4]+ 1397.0217 444.0
[M+K]+ 1417.9511 435.9
[M+H-H2O]+ 1361.9852 408.3
[M+HCOO]- 1423.9861 404.7
[M+CH3COO]- 1438.0018 371.1
[M+Na-2H]- 1399.9626 389.6
[M]+ 1378.9874 448.8
[M]- 1378.9884 448.8
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.