CID 118701836

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

Structural Information

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

2D Structure

compound 2d structure
4
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 428.9
[M+Na]+ 1403.9927 420.4
[M-H]- 1379.9962 418.0
[M+NH4]+ 1399.0373 445.6
[M+K]+ 1419.9667 437.7
[M+H-H2O]+ 1364.0008 410.2
[M+HCOO]- 1426.0017 405.8
[M+CH3COO]- 1440.0174 371.7
[M+Na-2H]- 1401.9782 391.1
[M]+ 1381.0030 450.9
[M]- 1381.0040 450.9
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.