PubChemLite - Cgi-1746 (C34H37N5O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1NC(=O)C2=CC=C(C=C2)C(C)(C)C)C3=CN(C(=O)C(=N3)NC4=CC=C(C=C4)C(=O)N5CCOCC5)C

InChI

InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)

InChIKey

JIFCFQDXHMUPGP-UHFFFAOYSA-N

Compound name

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]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]+	580.29183	247.0
[M+Na]+	602.27377	249.5
[M-H]-	578.27727	258.3
[M+NH4]+	597.31837	242.9
[M+K]+	618.24771	244.4
[M+H-H2O]+	562.28181	231.4
[M+HCOO]-	624.28275	257.7
[M+CH3COO]-	638.29840	264.0
[M+Na-2H]-	600.25922	245.0
[M]+	579.28400	245.1
[M]-	579.28510	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.29183

247.0

[M+Na]+

602.27377

249.5

[M-H]-

578.27727

258.3

[M+NH4]+

597.31837

242.9

[M+K]+

618.24771

244.4

[M+H-H2O]+

562.28181

231.4

[M+HCOO]-

624.28275

257.7

[M+CH3COO]-

638.29840

264.0

[M+Na-2H]-

600.25922

245.0

[M]+

579.28400

245.1

[M]-

579.28510

245.1

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

Cgi-1746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe