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
8
Annotation Hits

721
References

6084
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 179.3
[M+Na]+ 370.12742 183.8
[M-H]- 346.13092 186.7
[M+NH4]+ 365.17202 191.2
[M+K]+ 386.10136 180.1
[M+H-H2O]+ 330.13546 169.9
[M+HCOO]- 392.13640 204.2
[M+CH3COO]- 406.15205 228.5
[M+Na-2H]- 368.11287 182.3
[M]+ 347.13765 174.5
[M]- 347.13875 174.5
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