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 427.3
[M+Na]+ 1467.9301 423.8
[M-H]- 1443.9336 422.3
[M+NH4]+ 1462.9747 446.8
[M+K]+ 1483.9041 438.6
[M+H-H2O]+ 1427.9382 408.9
[M+HCOO]- 1489.9391 410.1
[M+CH3COO]- 1503.9548 376.1
[M+Na-2H]- 1465.9156 392.5
[M]+ 1444.9404 450.0
[M]- 1444.9414 450.0
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.