CID 131782282

Cl(i-13:0/a-25:0/i-22:0/a-25:0)[rac]

Structural Information

Molecular Formula
C94H184O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C94H184O17P2/c1-9-86(7)72-64-56-48-40-34-28-22-15-11-13-17-25-31-37-43-51-60-68-76-93(98)110-89(80-104-91(96)74-66-58-50-42-36-30-24-20-19-21-27-33-39-46-54-62-70-84(3)4)82-108-112(100,101)106-78-88(95)79-107-113(102,103)109-83-90(81-105-92(97)75-67-59-53-45-47-55-63-71-85(5)6)111-94(99)77-69-61-52-44-38-32-26-18-14-12-16-23-29-35-41-49-57-65-73-87(8)10-2/h84-90,95H,9-83H2,1-8H3,(H,100,101)(H,102,103)/t86?,87?,88?,89-,90-/m1/s1
InChIKey
JURZCELWRISTNG-UJHWMTPWSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(22-methyltetracosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(20-methylhenicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1647.3009 Da
Monoisotopic Mass

36.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1648.3082 470.3
[M+Na]+ 1670.2901 461.8
[M-H]- 1646.2936 458.8
[M+NH4]+ 1665.3347 493.4
[M+K]+ 1686.2641 487.2
[M+H-H2O]+ 1630.2982 453.8
[M+HCOO]- 1692.2991 432.7
[M+CH3COO]- 1706.3148 399.8
[M+Na-2H]- 1668.2756 431.4
[M]+ 1647.3004 505.2
[M]- 1647.3014 505.2
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.