PubChemLite - Schembl14014017 (C34H30ClN7O3)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)COC3=CC=C(C=C3)C4=C(N5C(=C(C=N5)C6=NNN=N6)N=C4)C7CCCCC7

InChI

InChI=1S/C34H30ClN7O3/c1-44-34(43)24-11-16-28(21-7-12-26(35)13-8-21)25(17-24)20-45-27-14-9-22(10-15-27)29-18-36-33-30(32-38-40-41-39-32)19-37-42(33)31(29)23-5-3-2-4-6-23/h7-19,23H,2-6,20H2,1H3,(H,38,39,40,41)

InChIKey

HBBYSDQENCSNHD-UHFFFAOYSA-N

Compound name

methyl 4-(4-chlorophenyl)-3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate

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]+	620.21712	240.5
[M+Na]+	642.19906	246.2
[M-H]-	618.20256	249.9
[M+NH4]+	637.24366	235.7
[M+K]+	658.17300	236.0
[M+H-H2O]+	602.20710	223.3
[M+HCOO]-	664.20804	244.2
[M+CH3COO]-	678.22369	243.3
[M+Na-2H]-	640.18451	234.7
[M]+	619.20929	241.5
[M]-	619.21039	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.21712

240.5

[M+Na]+

642.19906

246.2

[M-H]-

618.20256

249.9

[M+NH4]+

637.24366

235.7

[M+K]+

658.17300

236.0

[M+H-H2O]+

602.20710

223.3

[M+HCOO]-

664.20804

244.2

[M+CH3COO]-

678.22369

243.3

[M+Na-2H]-

640.18451

234.7

[M]+

619.20929

241.5

[M]-

619.21039

241.5

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

Schembl14014017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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