CID 131790678

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

Structural Information

Molecular Formula
C64H124O17P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)CC
InChI
InChI=1S/C64H124O17P2/c1-9-56(7)42-34-26-20-22-29-37-45-62(67)75-51-60(81-64(69)47-39-31-23-21-27-35-43-57(8)10-2)53-79-83(72,73)77-49-58(65)48-76-82(70,71)78-52-59(50-74-61(66)44-36-28-19-15-17-25-33-41-55(5)6)80-63(68)46-38-30-18-14-12-11-13-16-24-32-40-54(3)4/h54-60,65H,9-53H2,1-8H3,(H,70,71)(H,72,73)/t56?,57?,58-,59-,60-/m1/s1
InChIKey
QOEQHVZCCNCSSX-STPLVTIASA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1226.8314 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1227.8387 375.0
[M+Na]+ 1249.8206 371.1
[M+NH4]+ 1244.8652 389.8
[M+K]+ 1265.7946 379.7
[M-H]- 1225.8241 370.8
[M+Na-2H]- 1247.8061 369.4
[M]+ 1226.8309 376.5
[M]- 1226.8319 376.5
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.