CID 112370

70179-80-5

Structural Information

Molecular Formula
C30H52O9
SMILES
CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C30H52O9/c1-2-3-4-5-6-7-8-9-28-10-12-29(13-11-28)39-27-26-38-25-24-37-23-22-36-21-20-35-19-18-34-17-16-33-15-14-30(31)32/h10-13H,2-9,14-27H2,1H3,(H,31,32)
InChIKey
MIWMSLZJYHUOGO-UHFFFAOYSA-N
Compound name
3-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.36115 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.368426 229.5
[M+Na]+ 579.350368 233.7
[M-H]- 555.353874 218.0
[M+NH4]+ 574.394973 231.7
[M+K]+ 595.324308 228.3
[M+H-H2O]+ 539.358410 227.5
[M+HCOO]- 601.359351 243.6
[M+CH3COO]- 615.375001 249.2
[M+Na-2H]- 577.335816 234.8
[M]+ 556.36060142 230.1
[M]- 556.36169858 230.1
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.