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

2
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

patents stripe