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 393.9
[M+Na]+ 1231.7736 389.7
[M-H]- 1207.7771 392.9
[M+NH4]+ 1226.8182 415.2
[M+K]+ 1247.7476 402.9
[M+H-H2O]+ 1191.7817 377.3
[M+HCOO]- 1253.7826 369.1
[M+CH3COO]- 1267.7983 348.3
[M+Na-2H]- 1229.7591 362.2
[M]+ 1208.7839 412.4
[M]- 1208.7849 412.4
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.