CID 131768998

Cl(18:2(9z,12z)/16:1(9z)/22:6(4z,7z,10z,13z,16z,19z)/16:1(9z))

Structural Information

Molecular Formula
C81H138O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C81H138O17P2/c1-5-9-13-17-21-25-29-33-35-36-37-38-40-44-46-50-54-58-62-66-79(84)92-72-77(98-81(86)68-64-60-56-52-48-42-32-28-24-20-16-12-8-4)74-96-100(89,90)94-70-75(82)69-93-99(87,88)95-73-76(97-80(85)67-63-59-55-51-47-41-31-27-23-19-15-11-7-3)71-91-78(83)65-61-57-53-49-45-43-39-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-28,31-35,37-39,44,46,54,58,75-77,82H,5-8,10-12,14-20,23-24,29-30,36,40-43,45,47-53,55-57,59-74H2,1-4H3,(H,87,88)(H,89,90)/b13-9-,25-21-,26-22-,31-27-,32-28-,35-33-,38-37-,39-34-,46-44-,58-54-/t75-,76+,77+/m0/s1
InChIKey
YNQCBPAIYOVWRW-OSHBZALASA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[[(2S)-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1444.9409 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1445.9482 408.5
[M+Na]+ 1467.9301 407.3
[M+NH4]+ 1462.9747 420.2
[M+K]+ 1483.9041 415.9
[M-H]- 1443.9336 401.7
[M+Na-2H]- 1465.9156 400.4
[M]+ 1444.9404 410.1
[M]- 1444.9414 410.1
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.