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]+	407.219006	200.0
[M+Na]+	429.200948	208.7
[M-H]-	405.204454	207.9
[M+NH4]+	424.245553	204.5
[M+K]+	445.174888	200.7
[M+H-H2O]+	389.208990	190.5
[M+HCOO]-	451.209931	221.9
[M+CH3COO]-	465.225581	234.9
[M+Na-2H]-	427.186396	201.6
[M]+	406.21118142	205.3
[M]-	406.21227858	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.219006

200.0

[M+Na]+

429.200948

208.7

[M-H]-

405.204454

207.9

[M+NH4]+

424.245553

204.5

[M+K]+

445.174888

200.7

[M+H-H2O]+

389.208990

190.5

[M+HCOO]-

451.209931

221.9

[M+CH3COO]-

465.225581

234.9

[M+Na-2H]-

427.186396

201.6

[M]+

406.21118142

205.3

[M]-

406.21227858

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