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]+ 337.12953 178.3
[M+Na]+ 359.11147 183.3
[M-H]- 335.11497 188.5
[M+NH4]+ 354.15607 190.0
[M+K]+ 375.08541 180.5
[M+H-H2O]+ 319.11951 169.0
[M+HCOO]- 381.12045 204.2
[M+CH3COO]- 395.13610 218.5
[M+Na-2H]- 357.09692 180.4
[M]+ 336.12170 175.6
[M]- 336.12280 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.