CID 118702724

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

Structural Information

Molecular Formula
C87H170O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C87H170O17P2/c1-5-9-13-17-21-25-29-33-37-40-44-47-51-55-59-63-67-71-84(89)97-77-82(103-86(91)73-69-65-61-57-53-49-43-36-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(104-87(92)74-70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3)78-98-85(90)72-68-64-60-56-52-48-45-41-38-34-30-26-22-18-14-10-6-2/h81-83,88H,5-80H2,1-4H3,(H,93,94)(H,95,96)/t81-,82-,83-/m1/s1
InChIKey
JJTXHCSNMREYAY-QEZVSPINSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-di(icosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1549.1913 Da
Monoisotopic Mass

33.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1550.1986 456.8
[M+Na]+ 1572.1805 446.8
[M-H]- 1548.1840 441.9
[M+NH4]+ 1567.2251 473.8
[M+K]+ 1588.1545 468.4
[M+H-H2O]+ 1532.1886 437.9
[M+HCOO]- 1594.1895 430.2
[M+CH3COO]- 1608.2052 390.9
[M+Na-2H]- 1570.1660 416.3
[M]+ 1549.1908 484.5
[M]- 1549.1918 484.5
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.