CID 15956459

5-[3-[(1-isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]pentanimidoyl azide

Structural Information

Molecular Formula
C25H30N8O
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CCCCC(=N)N=[N+]=[N-]
InChI
InChI=1S/C25H30N8O/c1-18(2)14-16-31-20-10-4-3-9-19(20)28-24(31)17-33-22-12-6-5-11-21(22)32(25(33)34)15-8-7-13-23(26)29-30-27/h3-6,9-12,18,26H,7-8,13-17H2,1-2H3
InChIKey
YRNNWXOVIJRLME-UHFFFAOYSA-N
Compound name
5-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanimidoyl azide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.25427 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.26155 212.9
[M+Na]+ 481.24349 219.2
[M-H]- 457.24699 220.0
[M+NH4]+ 476.28809 221.4
[M+K]+ 497.21743 207.6
[M+H-H2O]+ 441.25153 205.0
[M+HCOO]- 503.25247 237.8
[M+CH3COO]- 517.26812 241.5
[M+Na-2H]- 479.22894 218.3
[M]+ 458.25372 216.7
[M]- 458.25482 216.7
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.