CID 131782355

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

Structural Information

Molecular Formula
C97H190O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C97H190O17P2/c1-9-88(6)74-66-58-50-42-36-30-24-18-12-15-21-27-33-39-45-53-61-69-77-94(99)107-83-92(113-96(101)79-71-63-54-46-40-34-28-22-16-13-19-25-31-37-43-51-59-67-75-89(7)10-2)85-111-115(103,104)109-81-91(98)82-110-116(105,106)112-86-93(84-108-95(100)78-70-62-56-48-49-57-65-73-87(4)5)114-97(102)80-72-64-55-47-41-35-29-23-17-14-20-26-32-38-44-52-60-68-76-90(8)11-3/h87-93,98H,9-86H2,1-8H3,(H,103,104)(H,105,106)/t88?,89?,90?,91?,92-,93-/m1/s1
InChIKey
YFFWJSHHYZOSES-NAYPOIDFSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(22-methyltetracosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(22-methyltetracosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1689.3478 Da
Monoisotopic Mass

38.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1690.3551 476.3
[M+Na]+ 1712.3370 467.5
[M-H]- 1688.3405 463.8
[M+NH4]+ 1707.3816 499.4
[M+K]+ 1728.3110 493.9
[M+H-H2O]+ 1672.3451 459.8
[M+HCOO]- 1734.3460 438.0
[M+CH3COO]- 1748.3617 403.5
[M+Na-2H]- 1710.3225 436.9
[M]+ 1689.3473 512.8
[M]- 1689.3483 512.8
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.