PubChemLite - Tazemetostat (C34H44N4O4)

Structural Information

Molecular Formula

SMILES

CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5

InChI

InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)

InChIKey

NSQSAUGJQHDYNO-UHFFFAOYSA-N

Compound name

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

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]+	573.34352	249.0
[M+Na]+	595.32546	248.5
[M-H]-	571.32896	260.6
[M+NH4]+	590.37006	245.0
[M+K]+	611.29940	244.7
[M+H-H2O]+	555.33350	233.5
[M+HCOO]-	617.33444	257.5
[M+CH3COO]-	631.35009	264.4
[M+Na-2H]-	593.31091	242.7
[M]+	572.33569	244.5
[M]-	572.33679	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.34352

249.0

[M+Na]+

595.32546

248.5

[M-H]-

571.32896

260.6

[M+NH4]+

590.37006

245.0

[M+K]+

611.29940

244.7

[M+H-H2O]+

555.33350

233.5

[M+HCOO]-

617.33444

257.5

[M+CH3COO]-

631.35009

264.4

[M+Na-2H]-

593.31091

242.7

[M]+

572.33569

244.5

[M]-

572.33679

244.5

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

Tazemetostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe