CID 131768029

Cl(16:1(9z)/22:5(4z,7z,10z,13z,16z)/16:1(9z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C85H142O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C85H142O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-41-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-42-40-38-36-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-28,31-36,39-42,47-48,51-52,60,64,79-81,86H,5-8,10-12,14-20,23-24,29-30,37-38,43-46,49-50,53-59,61-63,65-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,26-22-,31-27-,32-28-,35-33-,36-34-,41-39-,42-40-,51-47-,52-48-,64-60-/t79-,80-,81-/m1/s1
InChIKey
MHBGUMVUQHETNJ-IDCUPXCESA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (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

1496.9722 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1497.9795 433.7
[M+Na]+ 1519.9614 430.8
[M-H]- 1495.9649 429.0
[M+NH4]+ 1515.0060 453.8
[M+K]+ 1535.9354 446.1
[M+H-H2O]+ 1479.9695 415.4
[M+HCOO]- 1541.9704 416.9
[M+CH3COO]- 1555.9861 381.8
[M+Na-2H]- 1517.9469 398.9
[M]+ 1496.9717 458.0
[M]- 1496.9727 458.0
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.