PubChemLite - Chembl572262 (C27H28N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H28N4O4S/c1-36(33,34)30-27(32)24-17-29-31-25(21-10-6-3-7-11-21)23(16-28-26(24)31)20-12-14-22(15-13-20)35-18-19-8-4-2-5-9-19/h2,4-5,8-9,12-17,21H,3,6-7,10-11,18H2,1H3,(H,30,32)

InChIKey

MDXBPXKKWNKYEA-UHFFFAOYSA-N

Compound name

7-cyclohexyl-N-methylsulfonyl-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]+	505.19042	219.2
[M+Na]+	527.17236	224.7
[M-H]-	503.17586	228.5
[M+NH4]+	522.21696	223.6
[M+K]+	543.14630	218.1
[M+H-H2O]+	487.18040	207.8
[M+HCOO]-	549.18134	230.2
[M+CH3COO]-	563.19699	225.6
[M+Na-2H]-	525.15781	220.2
[M]+	504.18259	221.0
[M]-	504.18369	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19042

219.2

[M+Na]+

527.17236

224.7

[M-H]-

503.17586

228.5

[M+NH4]+

522.21696

223.6

[M+K]+

543.14630

218.1

[M+H-H2O]+

487.18040

207.8

[M+HCOO]-

549.18134

230.2

[M+CH3COO]-

563.19699

225.6

[M+Na-2H]-

525.15781

220.2

[M]+

504.18259

221.0

[M]-

504.18369

221.0

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

Chembl572262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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