CID 460072

2,2'-(1h-pyrrole-2,5-diyl)bis(n-isopropyl-1h-benzimidazole-6-carboximidamide)

Structural Information

Molecular Formula
C26H29N9
SMILES
CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(N3)C4=NC5=C(N4)C=C(C=C5)C(=NC(C)C)N)N
InChI
InChI=1S/C26H29N9/c1-13(2)29-23(27)15-5-7-17-21(11-15)34-25(32-17)19-9-10-20(31-19)26-33-18-8-6-16(12-22(18)35-26)24(28)30-14(3)4/h5-14,31H,1-4H3,(H2,27,29)(H2,28,30)(H,32,34)(H,33,35)
InChIKey
HZMFUMYGUKLSDQ-UHFFFAOYSA-N
Compound name
N'-propan-2-yl-2-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]-1H-pyrrol-2-yl]-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.25458 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.26186 207.3
[M+Na]+ 490.24380 213.2
[M-H]- 466.24730 214.3
[M+NH4]+ 485.28840 214.2
[M+K]+ 506.21774 206.4
[M+H-H2O]+ 450.25184 197.7
[M+HCOO]- 512.25278 225.3
[M+CH3COO]- 526.26843 214.1
[M+Na-2H]- 488.22925 205.2
[M]+ 467.25403 206.6
[M]- 467.25513 206.6
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.