CID 11845292

Neorex pgis

Structural Information

Molecular Formula
C60H116O8
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C60H116O8/c1-53(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-58(62)66-50-56(61)49-65-51-57(68-60(64)48-42-36-30-24-18-12-9-15-21-27-33-39-45-55(5)6)52-67-59(63)47-41-35-29-23-17-11-8-14-20-26-32-38-44-54(3)4/h53-57,61H,7-52H2,1-6H3
InChIKey
OWRMXHRUFYLLQP-UHFFFAOYSA-N
Compound name
[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2163
Patents

964.867 Da
Monoisotopic Mass

23.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.87428 345.5
[M+Na]+ 987.85622 342.9
[M+NH4]+ 982.90082 351.0
[M+K]+ 1003.8302 348.7
[M-H]- 963.85972 331.1
[M+Na-2H]- 985.84167 338.4
[M]+ 964.86645 342.7
[M]- 964.86755 342.7
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

patents stripe