CID 3013118

Chembl537508

Structural Information

Molecular Formula
C22H30N6
SMILES
CCN=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NCC)N)N
InChI
InChI=1S/C22H30N6/c1-3-25-21(23)17-5-9-19(10-6-17)27-13-15-28(16-14-27)20-11-7-18(8-12-20)22(24)26-4-2/h5-12H,3-4,13-16H2,1-2H3,(H2,23,25)(H2,24,26)
InChIKey
PSTGSVURELLRSO-UHFFFAOYSA-N
Compound name
N'-ethyl-4-[4-[4-(N'-ethylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

378.2532 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.26048 194.8
[M+Na]+ 401.24242 196.6
[M-H]- 377.24592 202.1
[M+NH4]+ 396.28702 202.9
[M+K]+ 417.21636 191.3
[M+H-H2O]+ 361.25046 182.5
[M+HCOO]- 423.25140 215.1
[M+CH3COO]- 437.26705 234.5
[M+Na-2H]- 399.22787 195.1
[M]+ 378.25265 188.3
[M]- 378.25375 188.3
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