CID 135602251

Tan-868 a dihydrochloride

Structural Information

Molecular Formula
C13H17N7O3
SMILES
C1C(C(=NC1C(=O)NC2=CNC(=C2)C(=O)N/C=C/C(=N)N)N)O
InChI
InChI=1S/C13H17N7O3/c14-10(15)1-2-17-12(22)7-3-6(5-18-7)19-13(23)8-4-9(21)11(16)20-8/h1-3,5,8-9,18,21H,4H2,(H3,14,15)(H2,16,20)(H,17,22)(H,19,23)/b2-1+
InChIKey
AFDQPSWDNPFMNH-OWOJBTEDSA-N
Compound name
4-[(5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.13928 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14656 169.7
[M+Na]+ 342.12850 172.5
[M-H]- 318.13200 171.6
[M+NH4]+ 337.17310 181.0
[M+K]+ 358.10244 169.4
[M+H-H2O]+ 302.13654 160.6
[M+HCOO]- 364.13748 191.1
[M+CH3COO]- 378.15313 213.8
[M+Na-2H]- 340.11395 167.7
[M]+ 319.13873 161.0
[M]- 319.13983 161.0
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.