PubChemLite - Gdc-0834 (C33H36N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)[C@@H]6C(=O)N(CCN6C)C)C

InChI

InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1

InChIKey

CDOOFZZILLRUQH-GDLZYMKVSA-N

Compound name

N-[3-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-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]+	597.26424	244.0
[M+Na]+	619.24618	257.9
[M+NH4]+	614.29078	248.7
[M+K]+	635.22012	249.8
[M-H]-	595.24968	252.9
[M+Na-2H]-	617.23163	251.4
[M]+	596.25641	248.8
[M]-	596.25751	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.26424

244.0

[M+Na]+

619.24618

257.9

[M+NH4]+

614.29078

248.7

[M+K]+

635.22012

249.8

[M-H]-

595.24968

252.9

[M+Na-2H]-

617.23163

251.4

[M]+

596.25641

248.8

[M]-

596.25751

248.8

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

Gdc-0834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe