CID 473275

(imino{2-[5-(6-{imino[(methylethyl)amino]methyl}benzimidazol-2-yl)-1-methylpyrrol-2-yl]benzimidazol-6-yl}methyl)(methylethyl)amine

Structural Information

Molecular Formula
C27H31N9
SMILES
CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(N3C)C4=NC5=C(N4)C=C(C=C5)C(=NC(C)C)N)N
InChI
InChI=1S/C27H31N9/c1-14(2)30-24(28)16-6-8-18-20(12-16)34-26(32-18)22-10-11-23(36(22)5)27-33-19-9-7-17(13-21(19)35-27)25(29)31-15(3)4/h6-15H,1-5H3,(H2,28,30)(H2,29,31)(H,32,34)(H,33,35)
InChIKey
RJRHYACKDTWSBL-UHFFFAOYSA-N
Compound name
2-[1-methyl-5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]pyrrol-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.27023 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.27751 214.7
[M+Na]+ 504.25945 221.3
[M-H]- 480.26295 223.0
[M+NH4]+ 499.30405 221.9
[M+K]+ 520.23339 214.9
[M+H-H2O]+ 464.26749 204.8
[M+HCOO]- 526.26843 233.6
[M+CH3COO]- 540.28408 221.9
[M+Na-2H]- 502.24490 211.4
[M]+ 481.26968 216.3
[M]- 481.27078 216.3
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.