CID 3013123

Chembl535436

Structural Information

Molecular Formula
C24H34N6
SMILES
CC(C)N=C(C1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=NC(C)C)N)N
InChI
InChI=1S/C24H34N6/c1-17(2)27-23(25)19-5-9-21(10-6-19)29-13-15-30(16-14-29)22-11-7-20(8-12-22)24(26)28-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,25,27)(H2,26,28)
InChIKey
MEMITLQACRMQFQ-UHFFFAOYSA-N
Compound name
N'-propan-2-yl-4-[4-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

406.2845 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.29178 203.8
[M+Na]+ 429.27372 204.1
[M-H]- 405.27722 210.9
[M+NH4]+ 424.31832 210.6
[M+K]+ 445.24766 199.8
[M+H-H2O]+ 389.28176 191.6
[M+HCOO]- 451.28270 221.4
[M+CH3COO]- 465.29835 242.2
[M+Na-2H]- 427.25917 200.9
[M]+ 406.28395 196.9
[M]- 406.28505 196.9
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