CID 131767825

Cl(16:1(9z)/16:1(9z)/20:4(5z,8z,11z,14z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C83H140O17P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C83H140O17P2/c1-5-9-13-17-21-25-29-33-35-37-38-40-42-46-50-54-58-62-66-70-83(88)100-79(74-94-81(86)68-64-60-56-52-48-45-41-39-36-34-30-26-22-18-14-10-6-2)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-44-32-28-24-20-16-12-8-4)73-93-80(85)67-63-59-55-51-47-43-31-27-23-19-15-11-7-3/h21-22,25-28,31-36,38,40-41,45-46,50,52,56,58,62,77-79,84H,5-20,23-24,29-30,37,39,42-44,47-49,51,53-55,57,59-61,63-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,31-27-,32-28-,35-33-,36-34-,40-38-,45-41-,50-46-,56-52-,62-58-/t77-,78+,79+/m0/s1
InChIKey
MUGXIQKRYVSPBS-UYCZKDLLSA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

1470.9565 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1471.9638 430.5
[M+Na]+ 1493.9457 427.3
[M-H]- 1469.9492 425.7
[M+NH4]+ 1488.9903 450.3
[M+K]+ 1509.9197 442.4
[M+H-H2O]+ 1453.9538 412.2
[M+HCOO]- 1515.9547 413.5
[M+CH3COO]- 1529.9704 379.0
[M+Na-2H]- 1491.9312 395.7
[M]+ 1470.9560 454.0
[M]- 1470.9570 454.0
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.