CID 131767380

Schembl30315943

Structural Information

Molecular Formula
C83H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C83H150O17P2/c1-5-9-13-17-21-25-29-33-36-37-38-39-42-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(100-83(88)70-66-62-58-54-50-46-41-35-31-27-23-19-15-11-7-3)74-93-80(85)67-63-59-55-51-47-44-40-34-30-26-22-18-14-10-6-2/h9,13,21,25,33,36,38-39,45,48,56,60,77-79,84H,5-8,10-12,14-20,22-24,26-32,34-35,37,40-44,46-47,49-55,57-59,61-76H2,1-4H3,(H,89,90)(H,91,92)/b13-9-,25-21-,36-33-,39-38-,48-45-,60-56-/t77-,78-,79-/m1/s1
InChIKey
SDGOCAIKOPNLOP-LYEGCRHKSA-N
Compound name
[(2R)-3-[[(2S)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1481.0348 Da
Monoisotopic Mass

27.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1482.0421 437.3
[M+Na]+ 1504.0240 431.2
[M-H]- 1480.0275 428.5
[M+NH4]+ 1499.0686 455.7
[M+K]+ 1519.9980 448.6
[M+H-H2O]+ 1464.0321 418.7
[M+HCOO]- 1526.0330 416.4
[M+CH3COO]- 1540.0487 381.9
[M+Na-2H]- 1502.0095 400.4
[M]+ 1481.0343 461.9
[M]- 1481.0353 461.9
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