CID 3006929

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

Structural Information

Molecular Formula
C12H18N6O7
SMILES
C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=NC(CC(=O)N)C(=O)O)N
InChI
InChI=1S/C12H18N6O7/c13-6(20)1-4(12(23)24)16-9(14)10-15-3-18(17-10)11-8(22)7(21)5(2-19)25-11/h3-5,7-8,11,19,21-22H,1-2H2,(H2,13,20)(H2,14,16)(H,23,24)/t4?,5-,7-,8-,11-/m1/s1
InChIKey
PMPYSLWEJHCQBE-WEQFEWOPSA-N
Compound name
4-amino-2-[[amino-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.1237 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13098 177.0
[M+Na]+ 381.11292 179.7
[M-H]- 357.11642 176.9
[M+NH4]+ 376.15752 183.7
[M+K]+ 397.08686 180.3
[M+H-H2O]+ 341.12096 168.6
[M+HCOO]- 403.12190 191.0
[M+CH3COO]- 417.13755 215.5
[M+Na-2H]- 379.09837 172.3
[M]+ 358.12315 173.4
[M]- 358.12425 173.4
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.