CID 131796523

Cl(a-13:0/i-12:0/i-14:0/i-13:0)[rac]

Structural Information

Molecular Formula
C61H118O17P2
SMILES
CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C61H118O17P2/c1-9-54(8)40-32-24-18-20-26-34-42-59(64)72-48-57(78-61(66)44-36-28-19-17-23-31-39-53(6)7)50-76-80(69,70)74-46-55(62)45-73-79(67,68)75-49-56(77-60(65)43-35-27-16-12-14-22-30-38-52(4)5)47-71-58(63)41-33-25-15-11-10-13-21-29-37-51(2)3/h51-57,62H,9-50H2,1-8H3,(H,67,68)(H,69,70)/t54?,55-,56-,57-/m1/s1
InChIKey
PYVMBJMZSYSWPQ-FXKNKFBKSA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1184.7844 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1185.7917 391.6
[M+Na]+ 1207.7736 386.9
[M-H]- 1183.7771 390.9
[M+NH4]+ 1202.8182 413.7
[M+K]+ 1223.7476 400.8
[M+H-H2O]+ 1167.7817 375.5
[M+HCOO]- 1229.7826 363.6
[M+CH3COO]- 1243.7983 346.0
[M+Na-2H]- 1205.7591 360.2
[M]+ 1184.7839 410.4
[M]- 1184.7849 410.4
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.