CID 3064772

2-acetyl-4-(n-carboxymethylsulfamoyl)-7-benzyloxybenzofuran

Structural Information

Molecular Formula
C19H17NO7S
SMILES
CC(=O)C1=CC2=C(C=CC(=C2O1)OCC3=CC=CC=C3)S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C19H17NO7S/c1-12(21)16-9-14-17(28(24,25)20-10-18(22)23)8-7-15(19(14)27-16)26-11-13-5-3-2-4-6-13/h2-9,20H,10-11H2,1H3,(H,22,23)
InChIKey
MYSRCZRCXZKCCL-UHFFFAOYSA-N
Compound name
2-[(2-acetyl-7-phenylmethoxy-1-benzofuran-4-yl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

403.07257 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.07985 190.7
[M+Na]+ 426.06179 198.2
[M-H]- 402.06529 198.4
[M+NH4]+ 421.10639 202.0
[M+K]+ 442.03573 196.0
[M+H-H2O]+ 386.06983 183.9
[M+HCOO]- 448.07077 207.3
[M+CH3COO]- 462.08642 218.5
[M+Na-2H]- 424.04724 194.1
[M]+ 403.07202 199.4
[M]- 403.07312 199.4
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

patents stripe