CID 131791303

Cl(i-13:0/i-13:0/i-18:0/i-24:0)

Structural Information

Molecular Formula
C77H150O17P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)O
InChI
InChI=1S/C77H150O17P2/c1-67(2)53-45-37-29-23-19-15-13-11-9-10-12-14-16-22-26-34-43-51-59-76(81)93-72(63-87-74(79)57-49-41-33-25-21-18-17-20-24-30-38-46-54-68(3)4)65-91-95(83,84)89-61-71(78)62-90-96(85,86)92-66-73(94-77(82)60-52-44-36-28-32-40-48-56-70(7)8)64-88-75(80)58-50-42-35-27-31-39-47-55-69(5)6/h67-73,78H,9-66H2,1-8H3,(H,83,84)(H,85,86)/t71?,72-,73-/m1/s1
InChIKey
NHHGCROPEHQVBE-PZJXYAHLSA-N
Compound name
[(2R)-1-[[3-[[(2R)-2,3-bis(11-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(16-methylheptadecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1409.0348 Da
Monoisotopic Mass

27.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.0421 432.8
[M+Na]+ 1432.0240 426.1
[M-H]- 1408.0275 426.7
[M+NH4]+ 1427.0686 455.3
[M+K]+ 1447.9980 445.8
[M+H-H2O]+ 1392.0321 416.3
[M+HCOO]- 1454.0330 399.7
[M+CH3COO]- 1468.0487 374.9
[M+Na-2H]- 1430.0095 397.2
[M]+ 1409.0343 458.8
[M]- 1409.0353 458.8
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.