CID 473276

6-pyrimidin-2-yl-2-[5-(6-pyrimidin-2-yl-1h-benzimidazol-2-yl)-1h-pyrrol-2-yl]-1h-benzimidazole

Structural Information

Molecular Formula
C26H17N9
SMILES
C1=CN=C(N=C1)C2=CC3=C(C=C2)N=C(N3)C4=CC=C(N4)C5=NC6=C(N5)C=C(C=C6)C7=NC=CC=N7
InChI
InChI=1S/C26H17N9/c1-9-27-23(28-10-1)15-3-5-17-21(13-15)34-25(32-17)19-7-8-20(31-19)26-33-18-6-4-16(14-22(18)35-26)24-29-11-2-12-30-24/h1-14,31H,(H,32,34)(H,33,35)
InChIKey
XHAQOWKGGGHMBV-UHFFFAOYSA-N
Compound name
6-pyrimidin-2-yl-2-[5-(6-pyrimidin-2-yl-1H-benzimidazol-2-yl)-1H-pyrrol-2-yl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.1607 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16798 198.1
[M+Na]+ 478.14992 209.5
[M-H]- 454.15342 204.6
[M+NH4]+ 473.19452 199.4
[M+K]+ 494.12386 196.9
[M+H-H2O]+ 438.15796 185.5
[M+HCOO]- 500.15890 209.6
[M+CH3COO]- 514.17455 204.7
[M+Na-2H]- 476.13537 198.7
[M]+ 455.16015 197.8
[M]- 455.16125 197.8
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.

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No patent data available for this compound.