PubChemLite - Unii-fv4g3o3wi2 (C36H39N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=CC=CC=N3)CC4=CC=C(C=C4)C5=CN=C(C=C5)OC)CC(C)(C)C(=O)O

InChI

InChI=1S/C36H39N3O4S/c1-35(2,3)44-33-29-19-28(43-23-27-9-7-8-18-37-27)15-16-30(29)39(31(33)20-36(4,5)34(40)41)22-24-10-12-25(13-11-24)26-14-17-32(42-6)38-21-26/h7-19,21H,20,22-23H2,1-6H3,(H,40,41)

InChIKey

DGCSBHYGDCRAOB-UHFFFAOYSA-N

Compound name

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxypyridin-3-yl)phenyl]methyl]-5-(pyridin-2-ylmethoxy)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]+	610.27338	253.2
[M+Na]+	632.25532	268.3
[M+NH4]+	627.29992	257.6
[M+K]+	648.22926	260.0
[M-H]-	608.25882	258.9
[M+Na-2H]-	630.24077	261.9
[M]+	609.26555	257.8
[M]-	609.26665	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.27338

253.2

[M+Na]+

632.25532

268.3

[M+NH4]+

627.29992

257.6

[M+K]+

648.22926

260.0

[M-H]-

608.25882

258.9

[M+Na-2H]-

630.24077

261.9

[M]+

609.26555

257.8

[M]-

609.26665

257.8

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

Unii-fv4g3o3wi2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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