CID 118702016

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

Structural Information

Molecular Formula
C75H146O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C75H146O17P2/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/h69-71,76H,5-68H2,1-4H3,(H,81,82)(H,83,84)/t69-,70+,71+/m0/s1
InChIKey
RRLSOHFXWLRDBR-NTQFVZKBSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1381.0035 Da
Monoisotopic Mass

27.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1382.0108 403.8
[M+Na]+ 1403.9927 399.0
[M+NH4]+ 1399.0373 415.1
[M+K]+ 1419.9667 408.9
[M-H]- 1379.9962 391.5
[M+Na-2H]- 1401.9782 393.8
[M]+ 1381.0030 403.1
[M]- 1381.0040 403.1
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.