CID 5271348

Chembl3302354

Structural Information

Molecular Formula
C20H23N9O5
SMILES
CN1C=C(C=C1C(=O)NCC(=N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)[N+](=O)[O-]
InChI
InChI=1S/C20H23N9O5/c1-26-8-11(4-14(26)18(30)23-7-17(21)22)24-19(31)15-5-12(9-27(15)2)25-20(32)16-6-13(29(33)34)10-28(16)3/h4-6,8-10H,7H2,1-3H3,(H3,21,22)(H,23,30)(H,24,31)(H,25,32)
InChIKey
ZZVDZHKEXOGFOA-UHFFFAOYSA-N
Compound name
N-(2-amino-2-iminoethyl)-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.18222 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.18950 202.9
[M+Na]+ 492.17144 204.8
[M-H]- 468.17494 212.1
[M+NH4]+ 487.21604 209.3
[M+K]+ 508.14538 199.6
[M+H-H2O]+ 452.17948 197.2
[M+HCOO]- 514.18042 228.6
[M+CH3COO]- 528.19607 240.7
[M+Na-2H]- 490.15689 203.3
[M]+ 469.18167 201.3
[M]- 469.18277 201.3
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

No patent data available for this compound.