CID 135499684

Db289 metabolite m2

Structural Information

Molecular Formula
C18H16N4O3
SMILES
C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)/C(=N/O)/N)/C(=N/O)/N
InChI
InChI=1S/C18H16N4O3/c19-17(21-23)13-5-1-11(2-6-13)15-9-10-16(25-15)12-3-7-14(8-4-12)18(20)22-24/h1-10,23-24H,(H2,19,21)(H2,20,22)
InChIKey
SFZULDYEOVSIKM-UHFFFAOYSA-N
Compound name
N'-hydroxy-4-[5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

98
References

0
Patents

336.12225 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.129526 178.3
[M+Na]+ 359.111468 183.3
[M-H]- 335.114974 188.5
[M+NH4]+ 354.156073 190.0
[M+K]+ 375.085408 180.5
[M+H-H2O]+ 319.119510 169.0
[M+HCOO]- 381.120451 204.2
[M+CH3COO]- 395.136101 218.5
[M+Na-2H]- 357.096916 180.4
[M]+ 336.12170142 175.6
[M]- 336.12279858 175.6
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

No patent data available for this compound.