CID 150477

Schembl7510361

Structural Information

Molecular Formula
C15H21N7O2
SMILES
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)N
InChI
InChI=1S/C15H21N7O2/c1-21-7-9(16)5-11(21)15(24)20-10-6-12(22(2)8-10)14(23)19-4-3-13(17)18/h5-8H,3-4,16H2,1-2H3,(H3,17,18)(H,19,23)(H,20,24)
InChIKey
JKQDWVURPXBPFA-UHFFFAOYSA-N
Compound name
4-amino-N-[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

331.17566 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18294 177.1
[M+Na]+ 354.16488 182.5
[M-H]- 330.16838 182.4
[M+NH4]+ 349.20948 189.9
[M+K]+ 370.13882 179.8
[M+H-H2O]+ 314.17292 167.5
[M+HCOO]- 376.17386 203.2
[M+CH3COO]- 390.18951 223.1
[M+Na-2H]- 352.15033 175.6
[M]+ 331.17511 175.3
[M]- 331.17621 175.3
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

patents stripe