CID 118702688

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

Structural Information

Molecular Formula
C85H166O17P2
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)CCCCCCCCCCCCCCC
InChI
InChI=1S/C85H166O17P2/c1-5-9-13-17-21-25-29-33-36-39-42-46-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-45-32-28-24-20-16-12-8-4)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-44-41-38-35-31-27-23-19-15-11-7-3)76-96-83(88)70-66-62-58-54-50-47-43-40-37-34-30-26-22-18-14-10-6-2/h79-81,86H,5-78H2,1-4H3,(H,91,92)(H,93,94)/t79-,80-,81-/m1/s1
InChIKey
ZOEFTYOJPVKNMZ-DGUMJXIBSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2,3-di(icosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1521.16 Da
Monoisotopic Mass

32.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1522.1673 452.3
[M+Na]+ 1544.1492 442.6
[M-H]- 1520.1527 438.1
[M+NH4]+ 1539.1938 469.3
[M+K]+ 1560.1232 463.5
[M+H-H2O]+ 1504.1573 433.5
[M+HCOO]- 1566.1582 426.3
[M+CH3COO]- 1580.1739 387.9
[M+Na-2H]- 1542.1347 412.3
[M]+ 1521.1595 479.1
[M]- 1521.1605 479.1
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.