CID 131768743

Cl(18:1(9z)/18:1(11z)/22:6(4z,7z,10z,13z,16z,19z)/16:0)

Structural Information

Molecular Formula
C83H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C83H146O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)74-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h9,13,21,25,27,31,33-34,36,38-40,45,48,56,60,77-79,84H,5-8,10-12,14-20,22-24,26,28-30,32,35,37,41-44,46-47,49-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,25-21-,31-27-,36-33-,39-38-,40-34-,48-45-,60-56-/t77-,78-,79-/m1/s1
InChIKey
KBKSNCAPSRXAKR-XARYASPNSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]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

1477.0035 Da
Monoisotopic Mass

25.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1478.010776 434.4
[M+Na]+ 1499.992718 429.4
[M-H]- 1475.996224 427.1
[M+NH4]+ 1495.037323 453.3
[M+K]+ 1515.966658 445.9
[M+H-H2O]+ 1460.000760 415.9
[M+HCOO]- 1522.001701 415.0
[M+CH3COO]- 1536.017351 380.8
[M+Na-2H]- 1497.978166 398.3
[M]+ 1477.00295142 458.5
[M]- 1477.00404858 458.5
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.