CID 131791013

Cl(a-13:0/i-13:0/i-16:0/i-21:0)[rac]

Structural Information

Molecular Formula
C72H140O17P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C72H140O17P2/c1-9-65(8)51-43-35-30-31-37-45-53-70(75)83-59-68(89-72(77)55-47-39-29-23-26-34-42-50-64(6)7)61-87-91(80,81)85-57-66(73)56-84-90(78,79)86-60-67(58-82-69(74)52-44-36-27-21-18-17-20-25-33-41-49-63(4)5)88-71(76)54-46-38-28-22-16-14-12-10-11-13-15-19-24-32-40-48-62(2)3/h62-68,73H,9-61H2,1-8H3,(H,78,79)(H,80,81)/t65?,66-,67-,68-/m1/s1
InChIKey
LHTYETZTUCQARK-CNXFOIRDSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(11-methyldodecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1338.9565 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1339.9638 420.5
[M+Na]+ 1361.9457 414.4
[M-H]- 1337.9492 416.1
[M+NH4]+ 1356.9903 442.9
[M+K]+ 1377.9197 432.3
[M+H-H2O]+ 1321.9538 404.1
[M+HCOO]- 1383.9547 388.9
[M+CH3COO]- 1397.9704 366.4
[M+Na-2H]- 1359.9312 386.2
[M]+ 1338.9560 444.1
[M]- 1338.9570 444.1
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.