CID 459948

1-methyl-2,5-bis(5-amidino-2-benzimidazolyl)pyrrole

Structural Information

Molecular Formula
C21H19N9
SMILES
CN1C(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(=N)N)C4=NC5=C(N4)C=C(C=C5)C(=N)N
InChI
InChI=1S/C21H19N9/c1-30-16(20-26-12-4-2-10(18(22)23)8-14(12)28-20)6-7-17(30)21-27-13-5-3-11(19(24)25)9-15(13)29-21/h2-9H,1H3,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29)
InChIKey
PPEAWZGDLMQITP-UHFFFAOYSA-N
Compound name
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1-methylpyrrol-2-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

161
Patents

397.17633 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18361 187.1
[M+Na]+ 420.16555 196.5
[M-H]- 396.16905 193.7
[M+NH4]+ 415.21015 196.5
[M+K]+ 436.13949 188.4
[M+H-H2O]+ 380.17359 178.4
[M+HCOO]- 442.17453 207.2
[M+CH3COO]- 456.19018 196.0
[M+Na-2H]- 418.15100 188.1
[M]+ 397.17578 185.0
[M]- 397.17688 185.0
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.