CID 15956460

1-(5-azidopentyl)-3-[(1-isopentylbenzimidazol-2-yl)methyl]benzimidazol-2-one

Structural Information

Molecular Formula
C25H31N7O
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CCCCCN=[N+]=[N-]
InChI
InChI=1S/C25H31N7O/c1-19(2)14-17-30-21-11-5-4-10-20(21)28-24(30)18-32-23-13-7-6-12-22(23)31(25(32)33)16-9-3-8-15-27-29-26/h4-7,10-13,19H,3,8-9,14-18H2,1-2H3
InChIKey
XIXZKFMGWGCLGV-UHFFFAOYSA-N
Compound name
1-(5-azidopentyl)-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.259 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.26628 212.3
[M+Na]+ 468.24822 219.7
[M-H]- 444.25172 219.2
[M+NH4]+ 463.29282 221.8
[M+K]+ 484.22216 207.8
[M+H-H2O]+ 428.25626 204.2
[M+HCOO]- 490.25720 236.9
[M+CH3COO]- 504.27285 237.6
[M+Na-2H]- 466.23367 217.4
[M]+ 445.25845 218.0
[M]- 445.25955 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.