PubChemLite - Schembl14015038 (C32H35N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)OCOC(=O)C1=CC2=NC(=C(C(=O)N2N1)C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C32H35N3O6/c1-32(2,3)31(38)41-20-40-30(37)25-18-26-33-28(27(29(36)35(26)34-25)22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-21-10-6-4-7-11-21/h4,6-7,10-11,14-18,22,34H,5,8-9,12-13,19-20H2,1-3H3

InChIKey

MMEQNRARXPOMBO-UHFFFAOYSA-N

Compound name

2,2-dimethylpropanoyloxymethyl 6-cyclohexyl-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylate

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]+	558.25984	235.3
[M+Na]+	580.24178	238.1
[M-H]-	556.24528	243.0
[M+NH4]+	575.28638	236.1
[M+K]+	596.21572	233.0
[M+H-H2O]+	540.24982	222.3
[M+HCOO]-	602.25076	245.3
[M+CH3COO]-	616.26641	247.8
[M+Na-2H]-	578.22723	232.6
[M]+	557.25201	237.1
[M]-	557.25311	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.25984

235.3

[M+Na]+

580.24178

238.1

[M-H]-

556.24528

243.0

[M+NH4]+

575.28638

236.1

[M+K]+

596.21572

233.0

[M+H-H2O]+

540.24982

222.3

[M+HCOO]-

602.25076

245.3

[M+CH3COO]-

616.26641

247.8

[M+Na-2H]-

578.22723

232.6

[M]+

557.25201

237.1

[M]-

557.25311

237.1

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

Schembl14015038

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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