Zavondemstat (C26H29N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)N(C)C2=CC3=C(C=C2)[C@@H](CCO3)CNC4=C(C=CN=C4)C(=O)O

InChI

InChI=1S/C26H29N3O3/c1-17(2)18-4-6-20(7-5-18)29(3)21-8-9-22-19(11-13-32-25(22)14-21)15-28-24-16-27-12-10-23(24)26(30)31/h4-10,12,14,16-17,19,28H,11,13,15H2,1-3H3,(H,30,31)/t19-/m0/s1

InChIKey

NDVITLLKZQXKGU-IBGZPJMESA-N

Compound name

3-[[(4R)-7-(N-methyl-4-propan-2-ylanilino)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

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]+	432.228176	207.3
[M+Na]+	454.210118	209.9
[M-H]-	430.213624	215.9
[M+NH4]+	449.254723	213.4
[M+K]+	470.184058	206.7
[M+H-H2O]+	414.218160	195.5
[M+HCOO]-	476.219101	222.8
[M+CH3COO]-	490.234751	238.0
[M+Na-2H]-	452.195566	208.0
[M]+	431.22035142	206.5
[M]-	431.22144858	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.228176

207.3

[M+Na]+

454.210118

209.9

[M-H]-

430.213624

215.9

[M+NH4]+

449.254723

213.4

[M+K]+

470.184058

206.7

[M+H-H2O]+

414.218160

195.5

[M+HCOO]-

476.219101

222.8

[M+CH3COO]-

490.234751

238.0

[M+Na-2H]-

452.195566

208.0

[M]+

431.22035142

206.5

[M]-

431.22144858

206.5

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

Zavondemstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe