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]+ 557.36843 229.5
[M+Na]+ 579.35037 233.7
[M-H]- 555.35387 218.0
[M+NH4]+ 574.39497 231.7
[M+K]+ 595.32431 228.3
[M+H-H2O]+ 539.35841 227.5
[M+HCOO]- 601.35935 243.6
[M+CH3COO]- 615.37500 249.2
[M+Na-2H]- 577.33582 234.8
[M]+ 556.36060 230.1
[M]- 556.36170 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.