CID 11728874

3,6,9,12-tetraoxapentacosanoic acid, sodium salt (1:1)

Structural Information

Molecular Formula
C21H42O6
SMILES
CCCCCCCCCCCCCOCCOCCOCCOCC(=O)O
InChI
InChI=1S/C21H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-14-15-25-16-17-26-18-19-27-20-21(22)23/h2-20H2,1H3,(H,22,23)
InChIKey
YGNNWPABJOELRL-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

581
Patents

390.29813 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.30541 201.9
[M+Na]+ 413.28735 202.0
[M-H]- 389.29085 197.7
[M+NH4]+ 408.33195 207.5
[M+K]+ 429.26129 200.0
[M+H-H2O]+ 373.29539 193.7
[M+HCOO]- 435.29633 219.4
[M+CH3COO]- 449.31198 220.9
[M+Na-2H]- 411.27280 199.7
[M]+ 390.29758 214.3
[M]- 390.29868 214.3
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