CID 4413

Nafamostat

Structural Information

Molecular Formula
C19H17N5O2
SMILES
C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N
InChI
InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
InChIKey
MQQNFDZXWVTQEH-UHFFFAOYSA-N
Compound name
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

714
References

5950
Patents

347.1382 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14548 181.8
[M+Na]+ 370.12742 191.0
[M+NH4]+ 365.17202 187.7
[M+K]+ 386.10136 185.8
[M-H]- 346.13092 187.8
[M+Na-2H]- 368.11287 188.1
[M]+ 347.13765 184.3
[M]- 347.13875 184.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe