Bms-582949 (C22H26N6O2)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)C1=CN2C(=C1C)C(=NC=N2)NC3=C(C=CC(=C3)C(=O)NC4CC4)C

InChI

InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)

InChIKey

GDTQLZHHDRRBEB-UHFFFAOYSA-N

Compound name

4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-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]+	407.21901	200.0
[M+Na]+	429.20095	208.7
[M-H]-	405.20445	207.9
[M+NH4]+	424.24555	204.5
[M+K]+	445.17489	200.7
[M+H-H2O]+	389.20899	190.5
[M+HCOO]-	451.20993	221.9
[M+CH3COO]-	465.22558	234.9
[M+Na-2H]-	427.18640	201.6
[M]+	406.21118	205.3
[M]-	406.21228	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.21901

200.0

[M+Na]+

429.20095

208.7

[M-H]-

405.20445

207.9

[M+NH4]+

424.24555

204.5

[M+K]+

445.17489

200.7

[M+H-H2O]+

389.20899

190.5

[M+HCOO]-

451.20993

221.9

[M+CH3COO]-

465.22558

234.9

[M+Na-2H]-

427.18640

201.6

[M]+

406.21118

205.3

[M]-

406.21228

205.3

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

Bms-582949

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe