PubChemLite - Schembl4709257 (C25H26N8OS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C)COC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C25H26N8OS/c1-15-22(35-16(2)28-15)14-34-19-10-8-17(9-11-19)20-12-26-25-21(24-29-31-32-30-24)13-27-33(25)23(20)18-6-4-3-5-7-18/h8-13,18H,3-7,14H2,1-2H3,(H,29,30,31,32)

InChIKey

AFJVLXCRQAXWRT-UHFFFAOYSA-N

Compound name

5-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]-2,4-dimethyl-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	210.2
[M+Na]+	509.18426	221.6
[M-H]-	485.18776	218.9
[M+NH4]+	504.22886	213.7
[M+K]+	525.15820	212.6
[M+H-H2O]+	469.19230	199.6
[M+HCOO]-	531.19324	219.6
[M+CH3COO]-	545.20889	217.5
[M+Na-2H]-	507.16971	203.7
[M]+	486.19449	214.0
[M]-	486.19559	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.20232

210.2

[M+Na]+

509.18426

221.6

[M-H]-

485.18776

218.9

[M+NH4]+

504.22886

213.7

[M+K]+

525.15820

212.6

[M+H-H2O]+

469.19230

199.6

[M+HCOO]-

531.19324

219.6

[M+CH3COO]-

545.20889

217.5

[M+Na-2H]-

507.16971

203.7

[M]+

486.19449

214.0

[M]-

486.19559

214.0

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

Schembl4709257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe