CID 459949

Schembl548406

Structural Information

Molecular Formula
C20H17N9
SMILES
C1=CC2=C(C=C1C(=N)N)NC(=N2)C3=CC=C(N3)C4=NC5=C(N4)C=C(C=C5)C(=N)N
InChI
InChI=1S/C20H17N9/c21-17(22)9-1-3-11-15(7-9)28-19(26-11)13-5-6-14(25-13)20-27-12-4-2-10(18(23)24)8-16(12)29-20/h1-8,25H,(H3,21,22)(H3,23,24)(H,26,28)(H,27,29)
InChIKey
WQQBZMQGGMYWOT-UHFFFAOYSA-N
Compound name
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

158
Patents

383.1607 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16798 179.3
[M+Na]+ 406.14992 188.0
[M-H]- 382.15342 184.7
[M+NH4]+ 401.19452 188.5
[M+K]+ 422.12386 179.6
[M+H-H2O]+ 366.15796 170.9
[M+HCOO]- 428.15890 198.6
[M+CH3COO]- 442.17455 187.9
[M+Na-2H]- 404.13537 181.6
[M]+ 383.16015 175.1
[M]- 383.16125 175.1
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