CID 135602251

1h-pyrrole-2-carboxamide, n-(3-amino-3-imino-1-propenyl)-4-(((3,4-dihydro-5-amino-4-hydroxy-2h-pyrrol-2-yl)carbonyl)amino)-, (2s-trans)-, dihydrochloride, dihydrate

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]+ 320.146556 169.7
[M+Na]+ 342.128498 172.5
[M-H]- 318.132004 171.6
[M+NH4]+ 337.173103 181.0
[M+K]+ 358.102438 169.4
[M+H-H2O]+ 302.136540 160.6
[M+HCOO]- 364.137481 191.1
[M+CH3COO]- 378.153131 213.8
[M+Na-2H]- 340.113946 167.7
[M]+ 319.13873142 161.0
[M]- 319.13982858 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.