PubChemLite - Schembl14014679 (C27H27N7O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)COC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6

InChI

InChI=1S/C27H27N7O/c1-18-6-5-7-19(14-18)17-35-22-12-10-20(11-13-22)23-15-28-27-24(26-30-32-33-31-26)16-29-34(27)25(23)21-8-3-2-4-9-21/h5-7,10-16,21H,2-4,8-9,17H2,1H3,(H,30,31,32,33)

InChIKey

HBLVIEMMAMIDFE-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-[(3-methylphenyl)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]+	466.23500	211.4
[M+Na]+	488.21694	218.3
[M-H]-	464.22044	218.2
[M+NH4]+	483.26154	212.6
[M+K]+	504.19088	208.1
[M+H-H2O]+	448.22498	196.1
[M+HCOO]-	510.22592	221.9
[M+CH3COO]-	524.24157	216.8
[M+Na-2H]-	486.20239	209.1
[M]+	465.22717	209.0
[M]-	465.22827	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.23500

211.4

[M+Na]+

488.21694

218.3

[M-H]-

464.22044

218.2

[M+NH4]+

483.26154

212.6

[M+K]+

504.19088

208.1

[M+H-H2O]+

448.22498

196.1

[M+HCOO]-

510.22592

221.9

[M+CH3COO]-

524.24157

216.8

[M+Na-2H]-

486.20239

209.1

[M]+

465.22717

209.0

[M]-

465.22827

209.0

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

Schembl14014679

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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