CID 131796294

Cl(i-12:0/a-25:0/i-18:0/i-19:0)[rac]

Structural Information

Molecular Formula
C83H162O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C83H162O17P2/c1-9-76(8)62-54-46-37-31-25-18-14-12-10-11-13-15-19-27-33-39-49-57-65-83(88)100-79(70-94-81(86)64-56-48-42-41-45-53-61-75(6)7)72-98-102(91,92)96-68-77(84)67-95-101(89,90)97-71-78(69-93-80(85)63-55-47-38-32-26-22-21-24-30-36-44-52-60-74(4)5)99-82(87)66-58-50-40-34-28-20-16-17-23-29-35-43-51-59-73(2)3/h73-79,84H,9-72H2,1-8H3,(H,89,90)(H,91,92)/t76?,77-,78-,79-/m1/s1
InChIKey
PWJMMXJOKGJIDP-OBZYMXQKSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(16-methylheptadecanoyloxy)-2-(17-methyloctadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1493.1288 Da
Monoisotopic Mass

30.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1494.1361 424.5
[M+Na]+ 1516.1180 418.9
[M+NH4]+ 1511.1626 438.4
[M+K]+ 1532.0920 430.6
[M-H]- 1492.1215 414.5
[M+Na-2H]- 1514.1035 413.8
[M]+ 1493.1283 424.7
[M]- 1493.1293 424.7
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.