CID 139594309

Ns00095257

Structural Information

Molecular Formula
C27H56O6
SMILES
CCCCCCCCCCCCCCCOCC(C)OCC(C)OCCOCCOCCO
InChI
InChI=1S/C27H56O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-31-24-26(2)33-25-27(3)32-23-22-30-21-20-29-19-17-28/h26-28H,4-25H2,1-3H3
InChIKey
BEFCFHXWGFFZJM-UHFFFAOYSA-N
Compound name
2-[2-[2-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]ethoxy]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.40768 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.414956 232.9
[M+Na]+ 499.396898 236.7
[M-H]- 475.400404 219.5
[M+NH4]+ 494.441503 233.5
[M+K]+ 515.370838 234.8
[M+H-H2O]+ 459.404940 233.5
[M+HCOO]- 521.405881 238.8
[M+CH3COO]- 535.421531 239.5
[M+Na-2H]- 497.382346 218.2
[M]+ 476.40713142 233.2
[M]- 476.40822858 233.2
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.