CID 131769740

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

Structural Information

Molecular Formula
C85H138O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C85H138O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-45-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-46-32-28-24-20-16-12-8-4)76-96-83(88)70-66-62-58-54-50-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-28,31-36,39-42,47-50,57-58,61-62,79-81,86H,5-8,11-12,15-20,23-24,29-30,37-38,43-46,51-56,59-60,63-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,14-10-,25-21-,26-22-,31-27-,32-28-,35-33-,36-34-,41-39-,42-40-,49-47-,50-48-,61-57-,62-58-/t80-,81-/m1/s1
InChIKey
QJFOWNKEHQRRHF-MEOGJLBOSA-N
Compound name
[(2R)-3-[[3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-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

1492.9409 Da
Monoisotopic Mass

22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1493.9482 413.9
[M+Na]+ 1515.9301 413.9
[M+NH4]+ 1510.9747 425.8
[M+K]+ 1531.9041 422.1
[M-H]- 1491.9336 408.8
[M+Na-2H]- 1513.9156 406.2
[M]+ 1492.9404 416.4
[M]- 1492.9414 416.4
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.