PubChemLite - Gsk-625433 (C26H32N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C=C(C=C1)C(=O)N2[C@H]([C@H](C[C@@]2(CN3C=CC=N3)C(=O)O)COC)C4=NC=CS4)OC

InChI

InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)/t18-,21-,26-/m1/s1

InChIKey

HLQXYDHLDZTWDW-KAWPREARSA-N

Compound name

(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

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]+	513.21663	220.1
[M+Na]+	535.19857	226.9
[M-H]-	511.20207	229.1
[M+NH4]+	530.24317	228.6
[M+K]+	551.17251	224.0
[M+H-H2O]+	495.20661	213.1
[M+HCOO]-	557.20755	231.0
[M+CH3COO]-	571.22320	236.1
[M+Na-2H]-	533.18402	213.4
[M]+	512.20880	228.4
[M]-	512.20990	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.21663

220.1

[M+Na]+

535.19857

226.9

[M-H]-

511.20207

229.1

[M+NH4]+

530.24317

228.6

[M+K]+

551.17251

224.0

[M+H-H2O]+

495.20661

213.1

[M+HCOO]-

557.20755

231.0

[M+CH3COO]-

571.22320

236.1

[M+Na-2H]-

533.18402

213.4

[M]+

512.20880

228.4

[M]-

512.20990

228.4

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

Gsk-625433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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