CID 454922

144674-89-5

Structural Information

Molecular Formula
C24H31N7O
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)N=CN(C)C
InChI
InChI=1S/C24H31N7O/c1-17(2)27-21-6-5-9-25-23(21)30-10-12-31(13-11-30)24(32)22-15-18-14-19(26-16-29(3)4)7-8-20(18)28-22/h5-9,14-17,27-28H,10-13H2,1-4H3
InChIKey
MQLULHDHQQQZQU-UHFFFAOYSA-N
Compound name
N,N-dimethyl-N'-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

433.259 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.26628 205.9
[M+Na]+ 456.24822 209.4
[M-H]- 432.25172 212.3
[M+NH4]+ 451.29282 212.0
[M+K]+ 472.22216 203.8
[M+H-H2O]+ 416.25626 193.2
[M+HCOO]- 478.25720 222.6
[M+CH3COO]- 492.27285 212.4
[M+Na-2H]- 454.23367 206.2
[M]+ 433.25845 204.1
[M]- 433.25955 204.1
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