CID 131792918

Cl(i-12:0/i-12:0/18:2(9z,11z)/i-15:0)

Structural Information

Molecular Formula
C66H124O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCC(C)C
InChI
InChI=1S/C66H124O17P2/c1-8-9-10-11-12-13-14-15-16-17-18-21-24-33-40-47-63(68)76-53-61(82-65(70)49-42-35-25-22-19-20-23-30-37-44-57(2)3)55-80-84(72,73)78-51-60(67)52-79-85(74,75)81-56-62(83-66(71)50-43-36-29-27-32-39-46-59(6)7)54-77-64(69)48-41-34-28-26-31-38-45-58(4)5/h13-16,57-62,67H,8-12,17-56H2,1-7H3,(H,72,73)(H,74,75)/b14-13-,16-15-/t60-,61-,62-/m1/s1
InChIKey
VZCJIIINVZELDD-JWAZBTTOSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(10-methylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(13-methyltetradecanoyloxy)propyl] (9Z,11Z)-octadeca-9,11-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1250.8314 Da
Monoisotopic Mass

20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.8387 377.8
[M+Na]+ 1273.8206 374.6
[M+NH4]+ 1268.8652 391.9
[M+K]+ 1289.7946 383.0
[M-H]- 1249.8241 373.3
[M+Na-2H]- 1271.8061 372.0
[M]+ 1250.8309 379.4
[M]- 1250.8319 379.4
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.