PubChemLite - Chembl5437532 (C20H27N3O5S)

Structural Information

Molecular Formula

SMILES

CCC[C@H](C1=CC(=CC(=O)O1)OCC2CC2)NC(=O)[C@@]3(CSC(=N3)/C(=N/O)/C)C

InChI

InChI=1S/C20H27N3O5S/c1-4-5-15(16-8-14(9-17(24)28-16)27-10-13-6-7-13)21-19(25)20(3)11-29-18(22-20)12(2)23-26/h8-9,13,15,26H,4-7,10-11H2,1-3H3,(H,21,25)/b23-12+/t15-,20+/m1/s1

InChIKey

FEAXXOSOWZCDTJ-NVUXMUDASA-N

Compound name

(4R)-N-[(1R)-1-[4-(cyclopropylmethoxy)-6-oxopyran-2-yl]butyl]-2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-5H-1,3-thiazole-4-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]+	422.17442	192.3
[M+Na]+	444.15636	197.9
[M-H]-	420.15986	201.4
[M+NH4]+	439.20096	198.6
[M+K]+	460.13030	195.3
[M+H-H2O]+	404.16440	185.7
[M+HCOO]-	466.16534	207.4
[M+CH3COO]-	480.18099	228.9
[M+Na-2H]-	442.14181	191.4
[M]+	421.16659	200.8
[M]-	421.16769	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.17442

192.3

[M+Na]+

444.15636

197.9

[M-H]-

420.15986

201.4

[M+NH4]+

439.20096

198.6

[M+K]+

460.13030

195.3

[M+H-H2O]+

404.16440

185.7

[M+HCOO]-

466.16534

207.4

[M+CH3COO]-

480.18099

228.9

[M+Na-2H]-

442.14181

191.4

[M]+

421.16659

200.8

[M]-

421.16769

200.8

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

Chembl5437532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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