PubChemLite - Nsc641838 (C23H31N5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC(/C(=N\NC(=O)C1=CC=NC=C1)/C)C(=O)NC2=C(C=CC=C2C)C

InChI

InChI=1S/C23H31N5O2/c1-6-28(7-2)15-20(23(30)25-21-16(3)9-8-10-17(21)4)18(5)26-27-22(29)19-11-13-24-14-12-19/h8-14,20H,6-7,15H2,1-5H3,(H,25,30)(H,27,29)/b26-18-

InChIKey

BSZZXVQQFQKMQO-ITYLOYPMSA-N

Compound name

N-[(Z)-[3-(diethylaminomethyl)-4-(2,6-dimethylanilino)-4-oxobutan-2-ylidene]amino]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]+	410.25505	204.7
[M+Na]+	432.23699	205.9
[M-H]-	408.24049	211.7
[M+NH4]+	427.28159	213.4
[M+K]+	448.21093	204.1
[M+H-H2O]+	392.24503	193.4
[M+HCOO]-	454.24597	227.7
[M+CH3COO]-	468.26162	243.1
[M+Na-2H]-	430.22244	203.6
[M]+	409.24722	206.5
[M]-	409.24832	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.25505

204.7

[M+Na]+

432.23699

205.9

[M-H]-

408.24049

211.7

[M+NH4]+

427.28159

213.4

[M+K]+

448.21093

204.1

[M+H-H2O]+

392.24503

193.4

[M+HCOO]-

454.24597

227.7

[M+CH3COO]-

468.26162

243.1

[M+Na-2H]-

430.22244

203.6

[M]+

409.24722

206.5

[M]-

409.24832

206.5

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

Nsc641838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe