PubChemLite - 1231952-55-8 (C31H31N5O2S2)

Structural Information

Molecular Formula

SMILES

COCCCC1=C(N=C(S1)C2=CC=CC=C2)C(=O)NC3=CC=CC=C3C4=NC5=C(S4)N=CC(=C5)CN6CCCC6

InChI

InChI=1S/C31H31N5O2S2/c1-38-17-9-14-26-27(35-29(39-26)22-10-3-2-4-11-22)28(37)33-24-13-6-5-12-23(24)30-34-25-18-21(19-32-31(25)40-30)20-36-15-7-8-16-36/h2-6,10-13,18-19H,7-9,14-17,20H2,1H3,(H,33,37)

InChIKey

MRRXPMZNBRXCPZ-UHFFFAOYSA-N

Compound name

5-(3-methoxypropyl)-2-phenyl-N-[2-[6-(pyrrolidin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-thiazole-4-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]+	570.19918	228.7
[M+Na]+	592.18112	237.0
[M-H]-	568.18462	241.8
[M+NH4]+	587.22572	235.0
[M+K]+	608.15506	229.4
[M+H-H2O]+	552.18916	221.0
[M+HCOO]-	614.19010	239.2
[M+CH3COO]-	628.20575	235.8
[M+Na-2H]-	590.16657	222.5
[M]+	569.19135	235.1
[M]-	569.19245	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.19918

228.7

[M+Na]+

592.18112

237.0

[M-H]-

568.18462

241.8

[M+NH4]+

587.22572

235.0

[M+K]+

608.15506

229.4

[M+H-H2O]+

552.18916

221.0

[M+HCOO]-

614.19010

239.2

[M+CH3COO]-

628.20575

235.8

[M+Na-2H]-

590.16657

222.5

[M]+

569.19135

235.1

[M]-

569.19245

235.1

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

1231952-55-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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