PubChemLite - 2380300-79-6 (C26H30N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC=CC(=C1)COC2=C(N=CC(=C2)C3=CN=C(S3)C4CCN(CC4)C)N)O

InChI

InChI=1S/C26H30N4O2S/c1-26(2,31)10-7-18-5-4-6-19(13-18)17-32-22-14-21(15-28-24(22)27)23-16-29-25(33-23)20-8-11-30(3)12-9-20/h4-6,13-16,20,31H,8-9,11-12,17H2,1-3H3,(H2,27,28)

InChIKey

BJNWUKRWOQERPQ-UHFFFAOYSA-N

Compound name

4-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-3-yl]oxymethyl]phenyl]-2-methylbut-3-yn-2-ol

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]+	463.21623	208.6
[M+Na]+	485.19817	220.2
[M+NH4]+	480.24277	211.1
[M+K]+	501.17211	210.1
[M-H]-	461.20167	205.8
[M+Na-2H]-	483.18362	212.4
[M]+	462.20840	209.0
[M]-	462.20950	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.21623

208.6

[M+Na]+

485.19817

220.2

[M+NH4]+

480.24277

211.1

[M+K]+

501.17211

210.1

[M-H]-

461.20167

205.8

[M+Na-2H]-

483.18362

212.4

[M]+

462.20840

209.0

[M]-

462.20950

209.0

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

2380300-79-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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