CID 131767356

Cl(18:0/18:0/20:4(5z,8z,11z,14z)/18:1(11z))

Structural Information

Molecular Formula
C83H152O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=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)CCCCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C83H152O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21,25,28,32-33,37,42,44,52,56,77-79,84H,5-20,22-24,26-27,29-31,34-36,38-41,43,45-51,53-55,57-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,32-28-,37-33-,44-42-,56-52-/t77-,78+,79+/m0/s1
InChIKey
BVEDJYYVNDACLM-NRMOSMGLSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1483.0505 Da
Monoisotopic Mass

27.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1484.0578 418.9
[M+Na]+ 1506.0397 415.5
[M+NH4]+ 1501.0843 430.2
[M+K]+ 1522.0137 425.6
[M-H]- 1482.0432 407.9
[M+Na-2H]- 1504.0252 408.6
[M]+ 1483.0500 419.1
[M]- 1483.0510 419.1
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.