PubChemLite - Schembl14014761 (C28H30N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)NCCO)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C28H30N4O3/c33-16-15-29-28(34)25-18-31-32-26(22-9-5-2-6-10-22)24(17-30-27(25)32)21-11-13-23(14-12-21)35-19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,17-18,22,33H,2,5-6,9-10,15-16,19H2,(H,29,34)

InChIKey

BLTRYTWZAQTGHJ-UHFFFAOYSA-N

Compound name

7-cyclohexyl-N-(2-hydroxyethyl)-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	471.23906	212.5
[M+Na]+	493.22100	215.9
[M-H]-	469.22450	219.9
[M+NH4]+	488.26560	216.7
[M+K]+	509.19494	208.4
[M+H-H2O]+	453.22904	199.1
[M+HCOO]-	515.22998	227.0
[M+CH3COO]-	529.24563	218.3
[M+Na-2H]-	491.20645	212.6
[M]+	470.23123	210.7
[M]-	470.23233	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.23906

212.5

[M+Na]+

493.22100

215.9

[M-H]-

469.22450

219.9

[M+NH4]+

488.26560

216.7

[M+K]+

509.19494

208.4

[M+H-H2O]+

453.22904

199.1

[M+HCOO]-

515.22998

227.0

[M+CH3COO]-

529.24563

218.3

[M+Na-2H]-

491.20645

212.6

[M]+

470.23123

210.7

[M]-

470.23233

210.7

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

Schembl14014761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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