CID 4588492

500149-21-3

Structural Information

Molecular Formula
C29H41N5
SMILES
CCCCCCCCC1=C(N2C3=CC=CC=C3N=C2C(=C1C)C#N)NCCN4CCCCCC4
InChI
InChI=1S/C29H41N5/c1-3-4-5-6-7-10-15-24-23(2)25(22-30)29-32-26-16-11-12-17-27(26)34(29)28(24)31-18-21-33-19-13-8-9-14-20-33/h11-12,16-17,31H,3-10,13-15,18-21H2,1-2H3
InChIKey
FCEDQJFOCXBWDK-UHFFFAOYSA-N
Compound name
1-[2-(azepan-1-yl)ethylamino]-3-methyl-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.33618 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.34346 214.2
[M+Na]+ 482.32540 220.4
[M-H]- 458.32890 216.3
[M+NH4]+ 477.37000 220.8
[M+K]+ 498.29934 212.8
[M+H-H2O]+ 442.33344 196.2
[M+HCOO]- 504.33438 224.5
[M+CH3COO]- 518.35003 218.4
[M+Na-2H]- 480.31085 211.9
[M]+ 459.33563 208.1
[M]- 459.33673 208.1
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.