PubChemLite - Gdc-0917 (C29H36N6O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NC3=C(N=C(S3)C4=NC=CO4)C5=CC=CC=C5)NC

InChI

InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1

InChIKey

HSHPBORBOJIXSQ-HARLFGEKSA-N

Compound name

(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-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]+	565.25918	226.9
[M+Na]+	587.24112	225.3
[M-H]-	563.24462	239.8
[M+NH4]+	582.28572	229.4
[M+K]+	603.21506	223.9
[M+H-H2O]+	547.24916	218.1
[M+HCOO]-	609.25010	237.5
[M+CH3COO]-	623.26575	231.5
[M+Na-2H]-	585.22657	218.4
[M]+	564.25135	225.6
[M]-	564.25245	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.25918

226.9

[M+Na]+

587.24112

225.3

[M-H]-

563.24462

239.8

[M+NH4]+

582.28572

229.4

[M+K]+

603.21506

223.9

[M+H-H2O]+

547.24916

218.1

[M+HCOO]-

609.25010

237.5

[M+CH3COO]-

623.26575

231.5

[M+Na-2H]-

585.22657

218.4

[M]+

564.25135

225.6

[M]-

564.25245

225.6

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

Gdc-0917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe