CID 118701958

Cl(1'-[16:0/20:0],3'-[18:1(9z)/18:1(9z)])

Structural Information

Molecular Formula
C81H154O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C81H154O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-44-48-52-56-60-64-68-81(86)98-76(71-91-78(83)65-61-57-53-49-45-41-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h34-35,38-39,75-77,82H,5-33,36-37,40-74H2,1-4H3,(H,87,88)(H,89,90)/b38-34-,39-35-/t75-,76-,77-/m1/s1
InChIKey
VDYBQSWWAAGZLH-YDJKHNAOSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
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 439.5
[M+Na]+ 1484.0554 431.4
[M-H]- 1460.0589 428.1
[M+NH4]+ 1479.1000 456.8
[M+K]+ 1500.0294 449.9
[M+H-H2O]+ 1444.0635 420.7
[M+HCOO]- 1506.0644 416.1
[M+CH3COO]- 1520.0801 380.7
[M+Na-2H]- 1482.0409 401.2
[M]+ 1461.0657 463.9
[M]- 1461.0667 463.9
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.