CID 121230801

Guaifenesin dimer

Structural Information

Molecular Formula
C20H26O7
SMILES
COC1=CC=CC=C1OCC(COCC(COC2=CC=CC=C2OC)O)O
InChI
InChI=1S/C20H26O7/c1-23-17-7-3-5-9-19(17)26-13-15(21)11-25-12-16(22)14-27-20-10-6-4-8-18(20)24-2/h3-10,15-16,21-22H,11-14H2,1-2H3
InChIKey
AFKSAYSHFVIMCI-UHFFFAOYSA-N
Compound name
1-[2-hydroxy-3-(2-methoxyphenoxy)propoxy]-3-(2-methoxyphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.16785 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 189.4
[M+Na]+ 401.15707 199.6
[M+NH4]+ 396.20167 193.9
[M+K]+ 417.13101 194.9
[M-H]- 377.16057 190.4
[M+Na-2H]- 399.14252 194.0
[M]+ 378.16730 190.8
[M]- 378.16840 190.8
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.