CID 53480392

Schembl29356283

Structural Information

Molecular Formula
C83H150O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=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)CCCCCCCCC/C=C\CCCCCC)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C83H150O17P2/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/h22,24,26-28,31,33-34,36-37,39,41,77-79,84H,5-21,23,25,29-30,32,35,38,40,42-76H2,1-4H3,(H,89,90)(H,91,92)/b26-22-,28-24-,31-27-,37-33-,39-34-,41-36-/t77?,78-,79-/m1/s1
InChIKey
AQSFNERDFJAYEP-UHRCFFRZSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-icos-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1481.0348 Da
Monoisotopic Mass

26.4
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