CID 118701951

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

Structural Information

Molecular Formula
C81H158O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C81H158O17P2/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/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t75-,76-,77-/m1/s1
InChIKey
KYBIUINAKNYBTR-IVQDROGGSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)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

1465.0974 Da
Monoisotopic Mass

30.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1466.1047 443.2
[M+Na]+ 1488.0866 434.0
[M-H]- 1464.0901 430.3
[M+NH4]+ 1483.1312 460.1
[M+K]+ 1504.0606 453.4
[M+H-H2O]+ 1448.0947 424.4
[M+HCOO]- 1510.0956 418.4
[M+CH3COO]- 1524.1113 381.7
[M+Na-2H]- 1486.0721 404.0
[M]+ 1465.0969 468.0
[M]- 1465.0979 468.0
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.