PubChemLite - 1859081-58-5 (C22H23N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1CC2=CC=C(C=C2)C3=CSC=N3)C(=O)N[C@H]4CCOC[C@@H]4O

InChI

InChI=1S/C22H23N3O3S/c1-14-10-23-19(22(27)25-18-6-7-28-11-21(18)26)9-17(14)8-15-2-4-16(5-3-15)20-12-29-13-24-20/h2-5,9-10,12-13,18,21,26H,6-8,11H2,1H3,(H,25,27)/t18-,21-/m0/s1

InChIKey

VVZZHFMLRHJXTO-RXVVDRJESA-N

Compound name

N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyridine-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]+	410.15331	196.3
[M+Na]+	432.13525	201.6
[M-H]-	408.13875	205.6
[M+NH4]+	427.17985	203.7
[M+K]+	448.10919	196.4
[M+H-H2O]+	392.14329	186.5
[M+HCOO]-	454.14423	208.4
[M+CH3COO]-	468.15988	204.4
[M+Na-2H]-	430.12070	194.1
[M]+	409.14548	195.5
[M]-	409.14658	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.15331

196.3

[M+Na]+

432.13525

201.6

[M-H]-

408.13875

205.6

[M+NH4]+

427.17985

203.7

[M+K]+

448.10919

196.4

[M+H-H2O]+

392.14329

186.5

[M+HCOO]-

454.14423

208.4

[M+CH3COO]-

468.15988

204.4

[M+Na-2H]-

430.12070

194.1

[M]+

409.14548

195.5

[M]-

409.14658

195.5

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

1859081-58-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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