CID 3006930

4-carbamoyl-2-{[1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-[1,2,4]triazole-3-carboximidoyl]-amino}-butyric acid

Structural Information

Molecular Formula
C13H20N6O7
SMILES
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=NC(CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C13H20N6O7/c14-7(21)2-1-5(13(24)25)17-10(15)11-16-4-19(18-11)12-9(23)8(22)6(3-20)26-12/h4-6,8-9,12,20,22-23H,1-3H2,(H2,14,21)(H2,15,17)(H,24,25)/t5?,6-,8-,9-,12-/m1/s1
InChIKey
DGGUFKQLCKUTEB-NRJACJQQSA-N
Compound name
5-amino-2-[[amino-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.13934 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14662 181.1
[M+Na]+ 395.12856 183.4
[M-H]- 371.13206 180.9
[M+NH4]+ 390.17316 187.3
[M+K]+ 411.10250 183.8
[M+H-H2O]+ 355.13660 172.6
[M+HCOO]- 417.13754 194.8
[M+CH3COO]- 431.15319 218.4
[M+Na-2H]- 393.11401 176.0
[M]+ 372.13879 177.9
[M]- 372.13989 177.9
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.