CID 490705

Schembl12083000

Structural Information

Molecular Formula
C21H30N6
SMILES
C1=CC(=CC=C1CNCCCCCNCC2=CC=C(C=C2)C(=N)N)C(=N)N
InChI
InChI=1S/C21H30N6/c22-20(23)18-8-4-16(5-9-18)14-26-12-2-1-3-13-27-15-17-6-10-19(11-7-17)21(24)25/h4-11,26-27H,1-3,12-15H2,(H3,22,23)(H3,24,25)
InChIKey
XOAYUSIUIHMEOO-UHFFFAOYSA-N
Compound name
4-[[5-[(4-carbamimidoylphenyl)methylamino]pentylamino]methyl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

366.2532 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.26048 187.7
[M+Na]+ 389.24242 188.0
[M-H]- 365.24592 192.2
[M+NH4]+ 384.28702 197.1
[M+K]+ 405.21636 182.7
[M+H-H2O]+ 349.25046 177.4
[M+HCOO]- 411.25140 212.7
[M+CH3COO]- 425.26705 235.5
[M+Na-2H]- 387.22787 189.1
[M]+ 366.25265 181.3
[M]- 366.25375 181.3
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