PubChemLite - Schembl14014869 (C27H25N5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)NC#N)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C27H25N5O2/c28-18-30-27(33)24-16-31-32-25(21-9-5-2-6-10-21)23(15-29-26(24)32)20-11-13-22(14-12-20)34-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-16,21H,2,5-6,9-10,17H2,(H,30,33)

InChIKey

XXTTUTAZOUWTRP-UHFFFAOYSA-N

Compound name

N-cyano-7-cyclohexyl-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]+	452.20812	210.2
[M+Na]+	474.19006	217.3
[M-H]-	450.19356	215.0
[M+NH4]+	469.23466	214.4
[M+K]+	490.16400	206.1
[M+H-H2O]+	434.19810	190.1
[M+HCOO]-	496.19904	222.4
[M+CH3COO]-	510.21469	214.9
[M+Na-2H]-	472.17551	209.7
[M]+	451.20029	202.5
[M]-	451.20139	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.20812

210.2

[M+Na]+

474.19006

217.3

[M-H]-

450.19356

215.0

[M+NH4]+

469.23466

214.4

[M+K]+

490.16400

206.1

[M+H-H2O]+

434.19810

190.1

[M+HCOO]-

496.19904

222.4

[M+CH3COO]-

510.21469

214.9

[M+Na-2H]-

472.17551

209.7

[M]+

451.20029

202.5

[M]-

451.20139

202.5

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

Schembl14014869

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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