CID 118702758

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

Structural Information

Molecular Formula
C85H162O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C85H162O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-45-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-47-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-42-36-32-28-24-20-16-12-8-4)76-96-83(88)70-66-62-58-54-50-46-44-40-38-34-30-26-22-18-14-10-6-2/h35-36,41-42,79-81,86H,5-34,37-40,43-78H2,1-4H3,(H,91,92)(H,93,94)/b41-35-,42-36-/t80-,81-/m1/s1
InChIKey
HCXHTSUEYWHCAV-ZHPKBRCASA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1517.1288 Da
Monoisotopic Mass

30.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1518.136076 448.5
[M+Na]+ 1540.118018 439.9
[M-H]- 1516.121524 435.9
[M+NH4]+ 1535.162623 466.0
[M+K]+ 1556.091958 459.9
[M+H-H2O]+ 1500.126060 429.7
[M+HCOO]- 1562.127001 424.0
[M+CH3COO]- 1576.142651 387.1
[M+Na-2H]- 1538.103466 409.4
[M]+ 1517.12825142 474.9
[M]- 1517.12934858 474.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.