PubChemLite - Blz945 (C20H22N4O3S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC=CC(=C1)OC2=CC3=C(C=C2)N=C(S3)N[C@@H]4CCCC[C@H]4O

InChI

InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1

InChIKey

ADZBMFGQQWPHMJ-RHSMWYFYSA-N

Compound name

4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-N-methylpyridine-2-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]+	399.14855	188.3
[M+Na]+	421.13049	194.2
[M-H]-	397.13399	195.0
[M+NH4]+	416.17509	198.5
[M+K]+	437.10443	188.4
[M+H-H2O]+	381.13853	179.2
[M+HCOO]-	443.13947	202.6
[M+CH3COO]-	457.15512	196.8
[M+Na-2H]-	419.11594	189.9
[M]+	398.14072	188.7
[M]-	398.14182	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.14855

188.3

[M+Na]+

421.13049

194.2

[M-H]-

397.13399

195.0

[M+NH4]+

416.17509

198.5

[M+K]+

437.10443

188.4

[M+H-H2O]+

381.13853

179.2

[M+HCOO]-

443.13947

202.6

[M+CH3COO]-

457.15512

196.8

[M+Na-2H]-

419.11594

189.9

[M]+

398.14072

188.7

[M]-

398.14182

188.7

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

Blz945

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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