CID 46853818

5046-19-5

Structural Information

Molecular Formula
C17H17N3O6S
SMILES
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)NCC3=CC=CO3
InChI
InChI=1S/C17H17N3O6S/c18-27(23,24)16-7-13(17(21)22)14(19-9-11-3-1-5-25-11)8-15(16)20-10-12-4-2-6-26-12/h1-8,19-20H,9-10H2,(H,21,22)(H2,18,23,24)
InChIKey
NQRLIXFNJZQNKV-UHFFFAOYSA-N
Compound name
2,4-bis(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

391.0838 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09108 188.2
[M+Na]+ 414.07302 195.2
[M-H]- 390.07652 199.1
[M+NH4]+ 409.11762 198.7
[M+K]+ 430.04696 193.4
[M+H-H2O]+ 374.08106 181.5
[M+HCOO]- 436.08200 209.1
[M+CH3COO]- 450.09765 219.1
[M+Na-2H]- 412.05847 191.3
[M]+ 391.08325 193.8
[M]- 391.08435 193.8
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