CID 49867147

4-imidazolmethylene-5-imidazolone chromophore

Structural Information

Molecular Formula
C11H15N5O4
SMILES
C1=C(NC=N1)CC2=N[C@@H](N(C2=O)CC(=O)O)[C@H](CO)N
InChI
InChI=1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,10-/m0/s1
InChIKey
ZUHFMWFOPOTPRB-XVKPBYJWSA-N
Compound name
2-[(2S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-5-ylmethyl)-5-oxo-2H-imidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.1124 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 162.2
[M+Na]+ 304.10162 168.5
[M-H]- 280.10512 160.5
[M+NH4]+ 299.14622 173.4
[M+K]+ 320.07556 165.3
[M+H-H2O]+ 264.10966 153.6
[M+HCOO]- 326.11060 177.5
[M+CH3COO]- 340.12625 194.4
[M+Na-2H]- 302.08707 159.8
[M]+ 281.11185 159.4
[M]- 281.11295 159.4
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.