CID 53494

76410-24-7

Structural Information

Molecular Formula
C26H27NO5
SMILES
CCOC(=O)C1=C(OC2=C1C=CC3=C2C=CC=C3OCC(CNCC4=CC=CC=C4)O)C
InChI
InChI=1S/C26H27NO5/c1-3-30-26(29)24-17(2)32-25-21-10-7-11-23(20(21)12-13-22(24)25)31-16-19(28)15-27-14-18-8-5-4-6-9-18/h4-13,19,27-28H,3,14-16H2,1-2H3
InChIKey
XXZQUXQTBFYTIC-UHFFFAOYSA-N
Compound name
ethyl 6-[3-(benzylamino)-2-hydroxypropoxy]-2-methylbenzo[g][1]benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.18893 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.19621 206.1
[M+Na]+ 456.17815 212.0
[M-H]- 432.18165 213.9
[M+NH4]+ 451.22275 216.9
[M+K]+ 472.15209 208.6
[M+H-H2O]+ 416.18619 197.2
[M+HCOO]- 478.18713 225.3
[M+CH3COO]- 492.20278 231.0
[M+Na-2H]- 454.16360 207.8
[M]+ 433.18838 213.4
[M]- 433.18948 213.4
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.