CID 131793121

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

Structural Information

Molecular Formula
C61H118O17P2
SMILES
CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C)O
InChI
InChI=1S/C61H118O17P2/c1-9-54(8)40-32-24-18-20-28-36-44-61(66)78-57(48-72-59(64)42-34-26-19-17-23-31-39-53(6)7)50-76-80(69,70)74-46-55(62)45-73-79(67,68)75-49-56(47-71-58(63)41-33-25-16-12-14-22-30-38-52(4)5)77-60(65)43-35-27-15-11-10-13-21-29-37-51(2)3/h51-57,62H,9-50H2,1-8H3,(H,67,68)(H,69,70)/t54?,55-,56-,57-/m1/s1
InChIKey
JITXWSMCILCWEK-FXKNKFBKSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 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 366.4
[M+Na]+ 1207.7736 362.7
[M+NH4]+ 1202.8182 381.3
[M+K]+ 1223.7476 370.9
[M-H]- 1183.7771 363.1
[M+Na-2H]- 1205.7591 361.6
[M]+ 1184.7839 368.1
[M]- 1184.7849 368.1
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.