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	218.4
[M+Na]+	485.19817	225.7
[M-H]-	461.20167	221.4
[M+NH4]+	480.24277	222.4
[M+K]+	501.17211	216.1
[M+H-H2O]+	445.20621	201.7
[M+HCOO]-	507.20715	221.7
[M+CH3COO]-	521.22280	222.3
[M+Na-2H]-	483.18362	212.6
[M]+	462.20840	210.8
[M]-	462.20950	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.21623

218.4

[M+Na]+

485.19817

225.7

[M-H]-

461.20167

221.4

[M+NH4]+

480.24277

222.4

[M+K]+

501.17211

216.1

[M+H-H2O]+

445.20621

201.7

[M+HCOO]-

507.20715

221.7

[M+CH3COO]-

521.22280

222.3

[M+Na-2H]-

483.18362

212.6

[M]+

462.20840

210.8

[M]-

462.20950

210.8

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

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