CID 53480398

Schembl30316201

Structural Information

Molecular Formula
C85H146O17P2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-36-32-28-24-20-16-12-8-4)75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3/h23-24,27-28,33-38,41-44,46,48,54,56,58,60,79-81,86H,5-22,25-26,29-32,39-40,45,47,49-53,55,57,59,61-78H2,1-4H3,(H,91,92)(H,93,94)/b27-23-,28-24-,37-33-,38-34-,41-35-,42-36-,46-43-,48-44-,58-54-,60-56-/t79?,80-,81-/m1/s1
InChIKey
RBZDWNYVLHLMQR-GWJUPJBASA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1501.0035 Da
Monoisotopic Mass

24.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1502.0108 436.1
[M+Na]+ 1523.9927 432.1
[M-H]- 1499.9962 429.8
[M+NH4]+ 1519.0373 455.6
[M+K]+ 1539.9667 448.3
[M+H-H2O]+ 1484.0008 417.7
[M+HCOO]- 1546.0017 417.7
[M+CH3COO]- 1560.0174 383.0
[M+Na-2H]- 1521.9782 400.5
[M]+ 1501.0030 460.8
[M]- 1501.0040 460.8
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