PubChemLite - Chembl567346 (C21H20N8O4)

Structural Information

Molecular Formula

SMILES

CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)NC(=O)C5=NON=C5C

InChI

InChI=1S/C21H20N8O4/c1-11-18(27-32-25-11)20(30)23-13-6-8-14(9-7-13)29-17-5-3-4-16(15(17)10-22-29)24-21(31)19-12(2)26-33-28-19/h6-10,16H,3-5H2,1-2H3,(H,23,30)(H,24,31)

InChIKey

XKTIMIFWWMILAP-UHFFFAOYSA-N

Compound name

4-methyl-N-[1-[4-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]phenyl]-4,5,6,7-tetrahydroindazol-4-yl]-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]+	449.16802	199.8
[M+Na]+	471.14996	207.3
[M-H]-	447.15346	210.0
[M+NH4]+	466.19456	203.2
[M+K]+	487.12390	204.9
[M+H-H2O]+	431.15800	189.3
[M+HCOO]-	493.15894	216.1
[M+CH3COO]-	507.17459	208.2
[M+Na-2H]-	469.13541	197.7
[M]+	448.16019	203.9
[M]-	448.16129	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16802

199.8

[M+Na]+

471.14996

207.3

[M-H]-

447.15346

210.0

[M+NH4]+

466.19456

203.2

[M+K]+

487.12390

204.9

[M+H-H2O]+

431.15800

189.3

[M+HCOO]-

493.15894

216.1

[M+CH3COO]-

507.17459

208.2

[M+Na-2H]-

469.13541

197.7

[M]+

448.16019

203.9

[M]-

448.16129

203.9

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

Chembl567346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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