PubChemLite - Chembl584333 (C27H27N7O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)COC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C27H27N7O2/c1-35-22-9-5-6-18(14-22)17-36-21-12-10-19(11-13-21)23-15-28-27-24(26-30-32-33-31-26)16-29-34(27)25(23)20-7-3-2-4-8-20/h5-6,9-16,20H,2-4,7-8,17H2,1H3,(H,30,31,32,33)

InChIKey

SNFPSIQNBVXRAG-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-[(3-methoxyphenyl)methoxy]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]+	482.22991	212.9
[M+Na]+	504.21185	219.5
[M-H]-	480.21535	219.8
[M+NH4]+	499.25645	213.4
[M+K]+	520.18579	210.1
[M+H-H2O]+	464.21989	197.6
[M+HCOO]-	526.22083	223.6
[M+CH3COO]-	540.23648	218.1
[M+Na-2H]-	502.19730	210.9
[M]+	481.22208	211.7
[M]-	481.22318	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22991

212.9

[M+Na]+

504.21185

219.5

[M-H]-

480.21535

219.8

[M+NH4]+

499.25645

213.4

[M+K]+

520.18579

210.1

[M+H-H2O]+

464.21989

197.6

[M+HCOO]-

526.22083

223.6

[M+CH3COO]-

540.23648

218.1

[M+Na-2H]-

502.19730

210.9

[M]+

481.22208

211.7

[M]-

481.22318

211.7

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

Chembl584333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe