CID 516493

5-[(3ar,7ar)-3a,4,5,6,7,7a-hexahydro-1h-benzimidazol-2-yl]-2-[[5-[(3ar,7ar)-3a,4,5,6,7,7a-hexahydro-1h-benzimidazol-2-yl]-1h-benzimidazol-2-yl]methyl]-1h-benzimidazole

Structural Information

Molecular Formula
C29H32N8
SMILES
C1CC[C@@H]2[C@@H](C1)NC(=N2)C3=CC4=C(C=C3)N=C(N4)CC5=NC6=C(N5)C=C(C=C6)C7=N[C@@H]8CCCC[C@H]8N7
InChI
InChI=1S/C29H32N8/c1-2-6-19-18(5-1)34-28(35-19)16-9-11-22-24(13-16)32-26(30-22)15-27-31-23-12-10-17(14-25(23)33-27)29-36-20-7-3-4-8-21(20)37-29/h9-14,18-21H,1-8,15H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)/t18-,19-,20-,21-/m1/s1
InChIKey
KPERAVUYJCGIDC-XRXFAXGQSA-N
Compound name
6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-2-[[6-[(3aR,7aR)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]methyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

492.275 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.28228 204.1
[M+Na]+ 515.26422 209.9
[M-H]- 491.26772 208.2
[M+NH4]+ 510.30882 208.5
[M+K]+ 531.23816 199.1
[M+H-H2O]+ 475.27226 192.7
[M+HCOO]- 537.27320 206.8
[M+CH3COO]- 551.28885 207.9
[M+Na-2H]- 513.24967 195.3
[M]+ 492.27445 197.3
[M]- 492.27555 197.3
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.