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 188.4
[M+Na]+ 401.15707 191.6
[M-H]- 377.16057 191.5
[M+NH4]+ 396.20167 198.1
[M+K]+ 417.13101 190.5
[M+H-H2O]+ 361.16511 179.2
[M+HCOO]- 423.16605 207.0
[M+CH3COO]- 437.18170 213.5
[M+Na-2H]- 399.14252 188.8
[M]+ 378.16730 195.3
[M]- 378.16840 195.3
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

No patent data available for this compound.