CID 131769417

Cl(22:5(4z,7z,10z,13z,16z)/18:0/22:5(4z,7z,10z,13z,16z)/18:1(11z))

Structural Information

Molecular Formula
C89H152O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/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\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C89H152O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-46-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h21-22,25-27,31,33-34,37-38,41-44,49-50,53-54,61-62,65-66,83-85,90H,5-20,23-24,28-30,32,35-36,39-40,45-48,51-52,55-60,63-64,67-82H2,1-4H3,(H,95,96)(H,97,98)/b25-21-,26-22-,31-27-,37-33-,38-34-,43-41-,44-42-,53-49-,54-50-,65-61-,66-62-/t83-,84-,85-/m1/s1
InChIKey
SALSBRAZUYCCRF-IVCJANSESA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1555.0505 Da
Monoisotopic Mass

26.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1556.0578 443.3
[M+Na]+ 1578.0397 439.3
[M-H]- 1554.0432 436.4
[M+NH4]+ 1573.0843 463.1
[M+K]+ 1594.0137 456.5
[M+H-H2O]+ 1538.0478 424.9
[M+HCOO]- 1600.0487 424.5
[M+CH3COO]- 1614.0644 389.0
[M+Na-2H]- 1576.0252 407.3
[M]+ 1555.0500 469.8
[M]- 1555.0510 469.8
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.