PubChemLite - Igermetostat (C32H46N4O4)

Structural Information

Molecular Formula

SMILES

CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)OC4CC(C4)N5CCCCC5

InChI

InChI=1S/C32H46N4O4/c1-5-36(24-9-13-39-14-10-24)30-19-27(40-26-16-25(17-26)35-11-7-6-8-12-35)18-28(23(30)4)31(37)33-20-29-21(2)15-22(3)34-32(29)38/h15,18-19,24-26H,5-14,16-17,20H2,1-4H3,(H,33,37)(H,34,38)

InChIKey

YGNGDDWFJFOIGX-UHFFFAOYSA-N

Compound name

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(3-piperidin-1-ylcyclobutyl)oxybenzamide

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]+	551.35918	239.5
[M+Na]+	573.34112	236.1
[M-H]-	549.34462	249.0
[M+NH4]+	568.38572	231.7
[M+K]+	589.31506	236.4
[M+H-H2O]+	533.34916	218.8
[M+HCOO]-	595.35010	246.6
[M+CH3COO]-	609.36575	261.4
[M+Na-2H]-	571.32657	231.0
[M]+	550.35135	241.8
[M]-	550.35245	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.35918

239.5

[M+Na]+

573.34112

236.1

[M-H]-

549.34462

249.0

[M+NH4]+

568.38572

231.7

[M+K]+

589.31506

236.4

[M+H-H2O]+

533.34916

218.8

[M+HCOO]-

595.35010

246.6

[M+CH3COO]-

609.36575

261.4

[M+Na-2H]-

571.32657

231.0

[M]+

550.35135

241.8

[M]-

550.35245

241.8

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

Igermetostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe