CID 16073221

Schembl2834501

Structural Information

Molecular Formula
C22H25FN2O5
SMILES
CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)NCC(CO)O
InChI
InChI=1S/C22H25FN2O5/c1-12(2)29-19-8-16-18(9-17(19)25-10-15(27)11-26)30-21(20(16)22(28)24-3)13-4-6-14(23)7-5-13/h4-9,12,15,25-27H,10-11H2,1-3H3,(H,24,28)
InChIKey
GHLBVCSJVDIMJD-UHFFFAOYSA-N
Compound name
6-(2,3-dihydroxypropylamino)-2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-1-benzofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

416.17474 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18202 200.0
[M+Na]+ 439.16396 205.7
[M-H]- 415.16746 205.0
[M+NH4]+ 434.20856 209.9
[M+K]+ 455.13790 203.2
[M+H-H2O]+ 399.17200 191.1
[M+HCOO]- 461.17294 218.5
[M+CH3COO]- 475.18859 229.6
[M+Na-2H]- 437.14941 198.7
[M]+ 416.17419 203.8
[M]- 416.17529 203.8
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

patents stripe