PubChemLite - Chembl5269226 (C23H25N7O)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)C1=CC2=C(N1)C=CC(=C2)NC3=NC=CC(=N3)C4=CN=CC=C4

InChI

InChI=1S/C23H25N7O/c1-30(2)12-4-10-25-22(31)21-14-17-13-18(6-7-19(17)28-21)27-23-26-11-8-20(29-23)16-5-3-9-24-15-16/h3,5-9,11,13-15,28H,4,10,12H2,1-2H3,(H,25,31)(H,26,27,29)

InChIKey

MVURTVYPVLYLSO-UHFFFAOYSA-N

Compound name

N-[3-(dimethylamino)propyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-1H-indole-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	416.21935	199.4
[M+Na]+	438.20129	212.4
[M+NH4]+	433.24589	204.6
[M+K]+	454.17523	207.0
[M-H]-	414.20479	204.9
[M+Na-2H]-	436.18674	208.6
[M]+	415.21152	202.6
[M]-	415.21262	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.21935

199.4

[M+Na]+

438.20129

212.4

[M+NH4]+

433.24589

204.6

[M+K]+

454.17523

207.0

[M-H]-

414.20479

204.9

[M+Na-2H]-

436.18674

208.6

[M]+

415.21152

202.6

[M]-

415.21262

202.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl5269226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe