CID 131793783

Cl(i-12:0/i-14:0/i-14:0/i-22:0)

Structural Information

Molecular Formula
C71H138O17P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C)O
InChI
InChI=1S/C71H138O17P2/c1-61(2)47-39-31-23-17-15-13-11-9-10-12-14-16-18-27-37-45-53-70(75)87-66(57-81-68(73)51-43-35-26-21-19-24-32-40-48-62(3)4)59-85-89(77,78)83-55-65(72)56-84-90(79,80)86-60-67(58-82-69(74)52-44-36-30-29-34-42-50-64(7)8)88-71(76)54-46-38-28-22-20-25-33-41-49-63(5)6/h61-67,72H,9-60H2,1-8H3,(H,77,78)(H,79,80)/t65-,66-,67-/m1/s1
InChIKey
NJPUJPDWNGTLOW-WWKUUFCESA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1324.9409 Da
Monoisotopic Mass

23.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1325.9482 394.4
[M+Na]+ 1347.9301 389.8
[M+NH4]+ 1342.9747 408.8
[M+K]+ 1363.9041 399.6
[M-H]- 1323.9336 388.0
[M+Na-2H]- 1345.9156 386.7
[M]+ 1324.9404 395.4
[M]- 1324.9414 395.4
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.