PubChemLite - Schembl14015083 (C26H25N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2=CC=C(C=C2)C3=C(C(=O)N4C(=N3)C=C(N4)C(=O)O)C5CCCCC5

InChI

InChI=1S/C26H25N3O4/c1-33-20-9-5-8-19(14-20)16-10-12-18(13-11-16)24-23(17-6-3-2-4-7-17)25(30)29-22(27-24)15-21(28-29)26(31)32/h5,8-15,17,28H,2-4,6-7H2,1H3,(H,31,32)

InChIKey

CFULRQIZXURIOB-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-(3-methoxyphenyl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

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]+	444.19178	206.9
[M+Na]+	466.17372	213.4
[M-H]-	442.17722	214.3
[M+NH4]+	461.21832	212.3
[M+K]+	482.14766	205.9
[M+H-H2O]+	426.18176	194.7
[M+HCOO]-	488.18270	219.8
[M+CH3COO]-	502.19835	213.8
[M+Na-2H]-	464.15917	205.1
[M]+	443.18395	205.0
[M]-	443.18505	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19178

206.9

[M+Na]+

466.17372

213.4

[M-H]-

442.17722

214.3

[M+NH4]+

461.21832

212.3

[M+K]+

482.14766

205.9

[M+H-H2O]+

426.18176

194.7

[M+HCOO]-

488.18270

219.8

[M+CH3COO]-

502.19835

213.8

[M+Na-2H]-

464.15917

205.1

[M]+

443.18395

205.0

[M]-

443.18505

205.0

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

Schembl14015083

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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