CID 118701934

Cl(1'-[16:0/18:2(9z,12z)],3'-[20:0/18:1(9z)])

Structural Information

Molecular Formula
C81H152O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C81H152O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-42-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(71-91-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)97-80(85)67-63-59-55-51-47-43-38-34-30-26-22-18-14-10-6-2/h22,26,34-35,38-39,75-77,82H,5-21,23-25,27-33,36-37,40-74H2,1-4H3,(H,87,88)(H,89,90)/b26-22-,38-34-,39-35-/t75-,76-,77-/m1/s1
InChIKey
JGIMWKRVEHFZMA-MFASVMLNSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1459.0505 Da
Monoisotopic Mass

27.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1460.0578 437.7
[M+Na]+ 1482.0397 430.1
[M-H]- 1458.0432 427.2
[M+NH4]+ 1477.0843 455.3
[M+K]+ 1498.0137 448.2
[M+H-H2O]+ 1442.0478 419.0
[M+HCOO]- 1504.0487 415.1
[M+CH3COO]- 1518.0644 380.2
[M+Na-2H]- 1480.0252 399.8
[M]+ 1459.0500 461.9
[M]- 1459.0510 461.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.