CID 131768637

Cl(18:1(9z)/16:0/22:5(7z,10z,13z,16z,19z)/18:1(11z))

Structural Information

Molecular Formula
C83H148O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCC/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/C83H148O17P2/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/h9,13,21,25,27,31,33-34,36,38-40,45,48,77-79,84H,5-8,10-12,14-20,22-24,26,28-30,32,35,37,41-44,46-47,49-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,25-21-,31-27-,36-33-,39-38-,40-34-,48-45-/t77-,78+,79+/m0/s1
InChIKey
UAEDZTNTKJUIKR-ONBADEJQSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1479.0192 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1480.0265 416.9
[M+Na]+ 1502.0084 414.3
[M+NH4]+ 1497.0530 428.4
[M+K]+ 1517.9824 424.0
[M-H]- 1478.0119 407.4
[M+Na-2H]- 1499.9939 407.3
[M]+ 1479.0187 417.7
[M]- 1479.0197 417.7
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.