PubChemLite - Schembl14014694 (C26H23N7O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC=C(C=C5)OC6=CC7=C(C=C6)OCO7

InChI

InChI=1S/C26H23N7O3/c1-2-4-17(5-3-1)24-20(13-27-26-21(14-28-33(24)26)25-29-31-32-30-25)16-6-8-18(9-7-16)36-19-10-11-22-23(12-19)35-15-34-22/h6-14,17H,1-5,15H2,(H,29,30,31,32)

InChIKey

RHWAFWZMVMMDBO-UHFFFAOYSA-N

Compound name

6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-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]+	482.19353	202.9
[M+Na]+	504.17547	210.4
[M-H]-	480.17897	212.8
[M+NH4]+	499.22007	203.7
[M+K]+	520.14941	204.7
[M+H-H2O]+	464.18351	190.3
[M+HCOO]-	526.18445	211.8
[M+CH3COO]-	540.20010	209.4
[M+Na-2H]-	502.16092	198.5
[M]+	481.18570	202.8
[M]-	481.18680	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.19353

202.9

[M+Na]+

504.17547

210.4

[M-H]-

480.17897

212.8

[M+NH4]+

499.22007

203.7

[M+K]+

520.14941

204.7

[M+H-H2O]+

464.18351

190.3

[M+HCOO]-

526.18445

211.8

[M+CH3COO]-

540.20010

209.4

[M+Na-2H]-

502.16092

198.5

[M]+

481.18570

202.8

[M]-

481.18680

202.8

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

Schembl14014694

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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