CID 131768189

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

Structural Information

Molecular Formula
C83H146O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)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)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)94-74-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h9,13,21,25-27,30-31,33,36,38-39,45,48,56,60,77-79,84H,5-8,10-12,14-20,22-24,28-29,32,34-35,37,40-44,46-47,49-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,25-21-,30-26-,31-27-,36-33-,39-38-,48-45-,60-56-/t77-,78+,79+/m0/s1
InChIKey
ZCQMABOSEJECGH-NCTRHOGDSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]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]+ 1478.0108 434.4
[M+Na]+ 1499.9927 429.4
[M-H]- 1475.9962 427.1
[M+NH4]+ 1495.0373 453.3
[M+K]+ 1515.9667 445.9
[M+H-H2O]+ 1460.0008 415.9
[M+HCOO]- 1522.0017 415.0
[M+CH3COO]- 1536.0174 380.8
[M+Na-2H]- 1497.9782 398.3
[M]+ 1477.0030 458.5
[M]- 1477.0040 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.