PubChemLite - Pf-06767832 (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	196.0
[M+Na]+	432.13525	208.7
[M+NH4]+	427.17985	202.7
[M+K]+	448.10919	201.9
[M-H]-	408.13875	203.8
[M+Na-2H]-	430.12070	203.9
[M]+	409.14548	200.4
[M]-	409.14658	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.15331

196.0

[M+Na]+

432.13525

208.7

[M+NH4]+

427.17985

202.7

[M+K]+

448.10919

201.9

[M-H]-

408.13875

203.8

[M+Na-2H]-

430.12070

203.9

[M]+

409.14548

200.4

[M]-

409.14658

200.4

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

Pf-06767832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe