PubChemLite - Chembl566481 (C22H26N6O3)

Structural Information

Molecular Formula

SMILES

CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)NC(=O)C(C)(C)C

InChI

InChI=1S/C22H26N6O3/c1-13-19(27-31-26-13)20(29)25-17-6-5-7-18-16(17)12-23-28(18)15-10-8-14(9-11-15)24-21(30)22(2,3)4/h8-12,17H,5-7H2,1-4H3,(H,24,30)(H,25,29)

InChIKey

QHZVULJGKOCPKO-UHFFFAOYSA-N

Compound name

N-[1-[4-(2,2-dimethylpropanoylamino)phenyl]-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-1,2,5-oxadiazole-3-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]+	423.21391	202.2
[M+Na]+	445.19585	208.2
[M-H]-	421.19935	209.6
[M+NH4]+	440.24045	209.3
[M+K]+	461.16979	205.0
[M+H-H2O]+	405.20389	192.1
[M+HCOO]-	467.20483	218.1
[M+CH3COO]-	481.22048	230.6
[M+Na-2H]-	443.18130	202.8
[M]+	422.20608	204.2
[M]-	422.20718	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21391

202.2

[M+Na]+

445.19585

208.2

[M-H]-

421.19935

209.6

[M+NH4]+

440.24045

209.3

[M+K]+

461.16979

205.0

[M+H-H2O]+

405.20389

192.1

[M+HCOO]-

467.20483

218.1

[M+CH3COO]-

481.22048

230.6

[M+Na-2H]-

443.18130

202.8

[M]+

422.20608

204.2

[M]-

422.20718

204.2

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

Chembl566481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe