CID 5271352

Chembl3302802

Structural Information

Molecular Formula
C25H25N9O5
SMILES
CN1C=C(C=C1C(=O)NC2=CC=CC=C2C(=N)N)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)[N+](=O)[O-]
InChI
InChI=1S/C25H25N9O5/c1-31-11-14(29-24(36)21-10-16(34(38)39)13-33(21)3)8-19(31)23(35)28-15-9-20(32(2)12-15)25(37)30-18-7-5-4-6-17(18)22(26)27/h4-13H,1-3H3,(H3,26,27)(H,28,35)(H,29,36)(H,30,37)
InChIKey
WTMKGPHDUZXYKF-UHFFFAOYSA-N
Compound name
N-(2-carbamimidoylphenyl)-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

531.1979 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.20518 216.9
[M+Na]+ 554.18712 217.9
[M-H]- 530.19062 229.3
[M+NH4]+ 549.23172 220.4
[M+K]+ 570.16106 211.9
[M+H-H2O]+ 514.19516 210.6
[M+HCOO]- 576.19610 241.9
[M+CH3COO]- 590.21175 252.5
[M+Na-2H]- 552.17257 247.3
[M]+ 531.19735 215.3
[M]- 531.19845 215.3
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.