CID 131793010

Cl(i-12:0/i-12:0/i-21:0/i-22:0)

Structural Information

Molecular Formula
C76H148O17P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C76H148O17P2/c1-66(2)52-44-36-28-24-20-16-12-9-10-14-19-23-27-31-42-50-58-75(80)92-71(62-86-73(78)56-48-40-30-26-22-18-15-11-13-17-21-25-29-37-45-53-67(3)4)64-90-94(82,83)88-60-70(77)61-89-95(84,85)91-65-72(93-76(81)59-51-43-35-33-39-47-55-69(7)8)63-87-74(79)57-49-41-34-32-38-46-54-68(5)6/h66-72,77H,9-65H2,1-8H3,(H,82,83)(H,84,85)/t70-,71-,72-/m1/s1
InChIKey
LMVOCZFARHAGNR-WMPNXZGESA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1395.0192 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1396.0265 407.4
[M+Na]+ 1418.0084 402.4
[M+NH4]+ 1413.0530 421.6
[M+K]+ 1433.9824 413.0
[M-H]- 1394.0119 399.5
[M+Na-2H]- 1415.9939 398.4
[M]+ 1395.0187 408.1
[M]- 1395.0197 408.1
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.