CID 168300433

Ns00072815

Structural Information

Molecular Formula
C16H15N3O6
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N(C(=N2)C(=N)CCC(=O)O)CC(=O)O)O
InChI
InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17,20H,5-6,8H2,(H,21,22)(H,23,24)/b12-7-,17-11?
InChIKey
HQWMTGYOYORUQE-RDLPDGBSSA-N
Compound name
4-[(4Z)-1-(carboxymethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-2-yl]-4-iminobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0961 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10338 176.5
[M+Na]+ 368.08532 182.0
[M-H]- 344.08882 177.1
[M+NH4]+ 363.12992 185.9
[M+K]+ 384.05926 178.0
[M+H-H2O]+ 328.09336 168.5
[M+HCOO]- 390.09430 192.5
[M+CH3COO]- 404.10995 207.9
[M+Na-2H]- 366.07077 173.5
[M]+ 345.09555 175.0
[M]- 345.09665 175.0
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

No patent data available for this compound.