PubChemLite - Schembl14014478 (C28H29N3O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2N=CC(=C(N2N=C1)C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C28H29N3O3/c1-2-33-28(32)25-18-30-31-26(22-11-7-4-8-12-22)24(17-29-27(25)31)21-13-15-23(16-14-21)34-19-20-9-5-3-6-10-20/h3,5-6,9-10,13-18,22H,2,4,7-8,11-12,19H2,1H3

InChIKey

QNLZELOCISXPJU-UHFFFAOYSA-N

Compound name

ethyl 7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-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]+	456.22818	212.8
[M+Na]+	478.21012	217.5
[M-H]-	454.21362	221.4
[M+NH4]+	473.25472	218.5
[M+K]+	494.18406	210.5
[M+H-H2O]+	438.21816	198.9
[M+HCOO]-	500.21910	227.5
[M+CH3COO]-	514.23475	219.5
[M+Na-2H]-	476.19557	211.7
[M]+	455.22035	213.0
[M]-	455.22145	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.22818

212.8

[M+Na]+

478.21012

217.5

[M-H]-

454.21362

221.4

[M+NH4]+

473.25472

218.5

[M+K]+

494.18406

210.5

[M+H-H2O]+

438.21816

198.9

[M+HCOO]-

500.21910

227.5

[M+CH3COO]-

514.23475

219.5

[M+Na-2H]-

476.19557

211.7

[M]+

455.22035

213.0

[M]-

455.22145

213.0

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

Schembl14014478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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