CID 11256587

558447-26-0

Structural Information

Molecular Formula
C21H27N5
SMILES
C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3
InChI
InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m0/s1
InChIKey
WVLHHLRVNDMIAR-IBGZPJMESA-N
Compound name
N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

59
References

2467
Patents

349.22665 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.23393 182.0
[M+Na]+ 372.21587 186.8
[M-H]- 348.21937 185.0
[M+NH4]+ 367.26047 193.4
[M+K]+ 388.18981 179.8
[M+H-H2O]+ 332.22391 170.7
[M+HCOO]- 394.22485 199.3
[M+CH3COO]- 408.24050 190.1
[M+Na-2H]- 370.20132 186.5
[M]+ 349.22610 179.7
[M]- 349.22720 179.7
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

patents stripe