PubChemLite - Am-643 (C36H40N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)COC2=CC3=C(C=C2)N(C(=C3SC(C)(C)C)CC(C)(C)C(=O)O)CC4=CC=C(C=C4)C5=NC=C(C=N5)OC

InChI

InChI=1S/C36H40N4O4S/c1-23-8-13-26(37-18-23)22-44-27-14-15-30-29(16-27)32(45-35(2,3)4)31(17-36(5,6)34(41)42)40(30)21-24-9-11-25(12-10-24)33-38-19-28(43-7)20-39-33/h8-16,18-20H,17,21-22H2,1-7H3,(H,41,42)

InChIKey

XIPYFDKZPWWWGS-UHFFFAOYSA-N

Compound name

3-[3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic 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]+	625.28432	258.9
[M+Na]+	647.26626	265.1
[M-H]-	623.26976	266.6
[M+NH4]+	642.31086	257.6
[M+K]+	663.24020	257.9
[M+H-H2O]+	607.27430	246.8
[M+HCOO]-	669.27524	264.8
[M+CH3COO]-	683.29089	263.1
[M+Na-2H]-	645.25171	256.3
[M]+	624.27649	268.3
[M]-	624.27759	268.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.28432

258.9

[M+Na]+

647.26626

265.1

[M-H]-

623.26976

266.6

[M+NH4]+

642.31086

257.6

[M+K]+

663.24020

257.9

[M+H-H2O]+

607.27430

246.8

[M+HCOO]-

669.27524

264.8

[M+CH3COO]-

683.29089

263.1

[M+Na-2H]-

645.25171

256.3

[M]+

624.27649

268.3

[M]-

624.27759

268.3

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

Am-643

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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