CID 11720020

Schembl4940366

Structural Information

Molecular Formula
C28H36N8
SMILES
CN(C)C(=NC#N)N1CCC[C@@H](C1)CN2C3=CC=CC=C3N=C2CN(C)[C@H]4CCCC5=C4N=CC=C5
InChI
InChI=1S/C28H36N8/c1-33(2)28(31-20-29)35-16-8-9-21(17-35)18-36-24-13-5-4-12-23(24)32-26(36)19-34(3)25-14-6-10-22-11-7-15-30-27(22)25/h4-5,7,11-13,15,21,25H,6,8-10,14,16-19H2,1-3H3/t21-,25-/m0/s1
InChIKey
NTXFYIUIGQCZRF-OFVILXPXSA-N
Compound name
(3R)-N'-cyano-N,N-dimethyl-3-[[2-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidine-1-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

484.3063 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.31358 215.6
[M+Na]+ 507.29552 219.4
[M-H]- 483.29902 219.6
[M+NH4]+ 502.34012 219.6
[M+K]+ 523.26946 210.3
[M+H-H2O]+ 467.30356 194.4
[M+HCOO]- 529.30450 226.0
[M+CH3COO]- 543.32015 218.9
[M+Na-2H]- 505.28097 214.3
[M]+ 484.30575 207.5
[M]- 484.30685 207.5
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

patents stripe