CID 166451486

Chebi:231272

Structural Information

Molecular Formula
C15H19N5O4
SMILES
C1=CC(=C(C=C1/C=C\2/C(=O)N[C@H](C(=O)N2)CCCN=C(N)N)O)O
InChI
InChI=1S/C15H19N5O4/c16-15(17)18-5-1-2-9-13(23)20-10(14(24)19-9)6-8-3-4-11(21)12(22)7-8/h3-4,6-7,9,21-22H,1-2,5H2,(H,19,24)(H,20,23)(H4,16,17,18)/b10-6-/t9-/m0/s1
InChIKey
NYFFKTPLJWCNGB-LKJZUNMESA-N
Compound name
2-[3-[(2S,5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1437 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15098 178.5
[M+Na]+ 356.13292 183.0
[M-H]- 332.13642 177.6
[M+NH4]+ 351.17752 186.1
[M+K]+ 372.10686 177.0
[M+H-H2O]+ 316.14096 169.8
[M+HCOO]- 378.14190 193.4
[M+CH3COO]- 392.15755 211.5
[M+Na-2H]- 354.11837 176.7
[M]+ 333.14315 169.4
[M]- 333.14425 169.4
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.