PubChemLite - Schembl14014646 (C26H24FN7O2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)OC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6)F

InChI

InChI=1S/C26H24FN7O2/c1-35-23-12-11-19(13-22(23)27)36-18-9-7-16(8-10-18)20-14-28-26-21(25-30-32-33-31-25)15-29-34(26)24(20)17-5-3-2-4-6-17/h7-15,17H,2-6H2,1H3,(H,30,31,32,33)

InChIKey

MNGIDTWBPWLJDD-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-(3-fluoro-4-methoxyphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

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]+	486.20482	213.7
[M+Na]+	508.18676	221.6
[M-H]-	484.19026	219.8
[M+NH4]+	503.23136	214.2
[M+K]+	524.16070	211.8
[M+H-H2O]+	468.19480	197.9
[M+HCOO]-	530.19574	223.6
[M+CH3COO]-	544.21139	219.0
[M+Na-2H]-	506.17221	210.7
[M]+	485.19699	212.0
[M]-	485.19809	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.20482

213.7

[M+Na]+

508.18676

221.6

[M-H]-

484.19026

219.8

[M+NH4]+

503.23136

214.2

[M+K]+

524.16070

211.8

[M+H-H2O]+

468.19480

197.9

[M+HCOO]-

530.19574

223.6

[M+CH3COO]-

544.21139

219.0

[M+Na-2H]-

506.17221

210.7

[M]+

485.19699

212.0

[M]-

485.19809

212.0

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

Schembl14014646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe