PubChemLite - Schembl14014579 (C25H26N8OS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=N1)CCOC2=CC=CC(=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C25H26N8OS/c1-16-22(35-15-27-16)10-11-34-19-9-5-8-18(12-19)20-13-26-25-21(24-29-31-32-30-24)14-28-33(25)23(20)17-6-3-2-4-7-17/h5,8-9,12-15,17H,2-4,6-7,10-11H2,1H3,(H,29,30,31,32)

InChIKey

WNFPAOSDSWRIMS-UHFFFAOYSA-N

Compound name

5-[2-[3-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]ethyl]-4-methyl-1,3-thiazole

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]+	487.20232	207.8
[M+Na]+	509.18426	218.4
[M-H]-	485.18776	216.0
[M+NH4]+	504.22886	211.0
[M+K]+	525.15820	209.5
[M+H-H2O]+	469.19230	196.8
[M+HCOO]-	531.19324	217.2
[M+CH3COO]-	545.20889	214.9
[M+Na-2H]-	507.16971	202.2
[M]+	486.19449	211.1
[M]-	486.19559	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.20232

207.8

[M+Na]+

509.18426

218.4

[M-H]-

485.18776

216.0

[M+NH4]+

504.22886

211.0

[M+K]+

525.15820

209.5

[M+H-H2O]+

469.19230

196.8

[M+HCOO]-

531.19324

217.2

[M+CH3COO]-

545.20889

214.9

[M+Na-2H]-

507.16971

202.2

[M]+

486.19449

211.1

[M]-

486.19559

211.1

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

Schembl14014579

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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