CID 131767159

Schembl29352980

Structural Information

Molecular Formula
C79H142O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-34-35-36-37-38-42-46-50-54-58-62-66-79(84)96-75(70-90-77(82)64-60-56-52-48-44-40-31-27-23-19-15-11-7-3)72-94-98(87,88)92-68-73(80)67-91-97(85,86)93-71-74(95-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)69-89-76(81)63-59-55-51-47-43-39-30-26-22-18-14-10-6-2/h21,25-26,30,33-34,36-37,42,46,54,58,73-75,80H,5-20,22-24,27-29,31-32,35,38-41,43-45,47-53,55-57,59-72H2,1-4H3,(H,85,86)(H,87,88)/b25-21-,30-26-,34-33-,37-36-,46-42-,58-54-/t73-,74-,75-/m1/s1
InChIKey
BGDJJSAZRQUOFK-OKZQKOEFSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]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

2
Patents

1424.9722 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1425.9795 428.2
[M+Na]+ 1447.9614 422.6
[M-H]- 1423.9649 420.7
[M+NH4]+ 1443.0060 446.5
[M+K]+ 1463.9354 438.6
[M+H-H2O]+ 1407.9695 409.6
[M+HCOO]- 1469.9704 408.5
[M+CH3COO]- 1483.9861 375.1
[M+Na-2H]- 1445.9469 392.1
[M]+ 1424.9717 450.8
[M]- 1424.9727 450.8
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

patents stripe