PubChemLite - Schembl14014892 (C26H25N7O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H25N7O/c1-34-21-9-5-8-20(14-21)17-10-12-18(13-11-17)22-15-27-26-23(25-29-31-32-30-25)16-28-33(26)24(22)19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7H2,1H3,(H,29,30,31,32)

InChIKey

IJMCQWPELLWMJO-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-(3-methoxyphenyl)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]+	452.21935	207.7
[M+Na]+	474.20129	215.1
[M-H]-	450.20479	214.6
[M+NH4]+	469.24589	209.4
[M+K]+	490.17523	205.0
[M+H-H2O]+	434.20933	192.5
[M+HCOO]-	496.21027	218.5
[M+CH3COO]-	510.22592	213.4
[M+Na-2H]-	472.18674	205.8
[M]+	451.21152	205.0
[M]-	451.21262	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.21935

207.7

[M+Na]+

474.20129

215.1

[M-H]-

450.20479

214.6

[M+NH4]+

469.24589

209.4

[M+K]+

490.17523

205.0

[M+H-H2O]+

434.20933

192.5

[M+HCOO]-

496.21027

218.5

[M+CH3COO]-

510.22592

213.4

[M+Na-2H]-

472.18674

205.8

[M]+

451.21152

205.0

[M]-

451.21262

205.0

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

Schembl14014892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe