CID 44149586

104503-68-6

Structural Information

Molecular Formula
C27H54O9
SMILES
CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)O
InChI
InChI=1S/C27H54O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-30-14-15-31-16-17-32-18-19-33-20-21-34-22-23-35-24-25-36-26-27(28)29/h2-26H2,1H3,(H,28,29)
InChIKey
MPPPYZPOWCOBCE-UHFFFAOYSA-N
Compound name
2-[2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

522.3768 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.38408 239.3
[M+Na]+ 545.36602 241.5
[M-H]- 521.36952 227.0
[M+NH4]+ 540.41062 240.8
[M+K]+ 561.33996 238.5
[M+H-H2O]+ 505.37406 239.8
[M+HCOO]- 567.37500 248.3
[M+CH3COO]- 581.39065 243.5
[M+Na-2H]- 543.35147 223.3
[M]+ 522.37625 239.7
[M]- 522.37735 239.7
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