CID 131787093

Cl(i-12:0/18:2(9z,11z)/i-12:0/i-12:0)

Structural Information

Molecular Formula
C63H118O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O
InChI
InChI=1S/C63H118O17P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-32-39-46-62(67)79-58(50-73-60(65)44-37-30-24-21-27-34-41-54(2)3)52-77-81(69,70)75-48-57(64)49-76-82(71,72)78-53-59(80-63(68)47-40-33-26-23-29-36-43-56(6)7)51-74-61(66)45-38-31-25-22-28-35-42-55(4)5/h13-16,54-59,64H,8-12,17-53H2,1-7H3,(H,69,70)(H,71,72)/b14-13-,16-15-/t57-,58+,59+/m0/s1
InChIKey
PVMQNEZEZUNGPF-UTKPTCFDSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1208.7844 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1209.7917 369.2
[M+Na]+ 1231.7736 366.3
[M+NH4]+ 1226.8182 383.4
[M+K]+ 1247.7476 374.2
[M-H]- 1207.7771 365.6
[M+Na-2H]- 1229.7591 364.2
[M]+ 1208.7839 370.9
[M]- 1208.7849 370.9
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.