CID 118702095

1',3'-bis-[1-octadecanoyl-2-(9z-octadecenoyl)-sn-glycero-3-phospho]-sn-glycerol

Structural Information

Molecular Formula
C81H154O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C81H154O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h35-36,39-40,75-77,82H,5-34,37-38,41-74H2,1-4H3,(H,87,88)(H,89,90)/b39-35-,40-36-/t76-,77-/m1/s1
InChIKey
REXKVAILCLQOGB-JDGSSEIPSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1461.0662 Da
Monoisotopic Mass

28.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1462.0735 416.7
[M+Na]+ 1484.0554 412.2
[M+NH4]+ 1479.1000 427.9
[M+K]+ 1500.0294 422.7
[M-H]- 1460.0589 404.1
[M+Na-2H]- 1482.0409 405.9
[M]+ 1461.0657 416.2
[M]- 1461.0667 416.2
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.