PubChemLite - Mk-3697 (C23H21N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CN=C1)C2=NC=C(C(=C2)C(=O)NCC3=NC(=C(C=C3)OC)OC)C4=NC=CS4

InChI

InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)

InChIKey

VSOUDUXMPUHJEU-UHFFFAOYSA-N

Compound name

N-[(5,6-dimethoxy-2-pyridinyl)methyl]-2-(5-methyl-3-pyridinyl)-5-(1,3-thiazol-2-yl)pyridine-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]+	448.14378	206.0
[M+Na]+	470.12572	214.7
[M-H]-	446.12922	214.8
[M+NH4]+	465.17032	211.4
[M+K]+	486.09966	207.8
[M+H-H2O]+	430.13376	194.3
[M+HCOO]-	492.13470	221.3
[M+CH3COO]-	506.15035	214.4
[M+Na-2H]-	468.11117	205.4
[M]+	447.13595	211.8
[M]-	447.13705	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.14378

206.0

[M+Na]+

470.12572

214.7

[M-H]-

446.12922

214.8

[M+NH4]+

465.17032

211.4

[M+K]+

486.09966

207.8

[M+H-H2O]+

430.13376

194.3

[M+HCOO]-

492.13470

221.3

[M+CH3COO]-

506.15035

214.4

[M+Na-2H]-

468.11117

205.4

[M]+

447.13595

211.8

[M]-

447.13705

211.8

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

Mk-3697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe