CID 131786339

Cl(i-13:0/a-17:0/i-14:0/a-21:0)[rac]

Structural Information

Molecular Formula
C74H144O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C74H144O17P2/c1-9-66(7)52-44-36-28-19-15-13-11-12-14-16-21-31-40-48-56-73(78)90-69(60-84-71(76)54-46-38-30-24-23-26-34-42-50-64(3)4)62-88-92(80,81)86-58-68(75)59-87-93(82,83)89-63-70(61-85-72(77)55-47-39-33-25-27-35-43-51-65(5)6)91-74(79)57-49-41-32-22-18-17-20-29-37-45-53-67(8)10-2/h64-70,75H,9-63H2,1-8H3,(H,80,81)(H,82,83)/t66?,67?,68?,69-,70-/m1/s1
InChIKey
BXRRHTYMJWRZEJ-MYCRAFJHSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1366.9879 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1367.9952 402.3
[M+Na]+ 1389.9771 397.4
[M+NH4]+ 1385.0217 416.6
[M+K]+ 1405.9511 407.7
[M-H]- 1365.9806 394.9
[M+Na-2H]- 1387.9626 393.8
[M]+ 1366.9874 403.1
[M]- 1366.9884 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.