Gne-2861 (C22H26N6O2)

Structural Information

Molecular Formula

SMILES

COCCNC1=NC2=C(N1C3=NC(=NC=C3)N)C=C(C=C2)C#CC4(CCCCC4)O

InChI

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

InChIKey

RZXMIHOUHYSGJO-UHFFFAOYSA-N

Compound name

1-[2-[3-(2-aminopyrimidin-4-yl)-2-(2-methoxyethylamino)benzimidazol-5-yl]ethynyl]cyclohexan-1-ol

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	196.0
[M+Na]+	429.200948	204.3
[M-H]-	405.204454	195.6
[M+NH4]+	424.245553	202.3
[M+K]+	445.174888	194.1
[M+H-H2O]+	389.208990	177.7
[M+HCOO]-	451.209931	205.6
[M+CH3COO]-	465.225581	200.9
[M+Na-2H]-	427.186396	197.0
[M]+	406.21118142	187.7
[M]-	406.21227858	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.219006

196.0

[M+Na]+

429.200948

204.3

[M-H]-

405.204454

195.6

[M+NH4]+

424.245553

202.3

[M+K]+

445.174888

194.1

[M+H-H2O]+

389.208990

177.7

[M+HCOO]-

451.209931

205.6

[M+CH3COO]-

465.225581

200.9

[M+Na-2H]-

427.186396

197.0

[M]+

406.21118142

187.7

[M]-

406.21227858

187.7

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

Gne-2861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe