PubChemLite - Schembl14015068 (C26H25N3O4)

Structural Information

Molecular Formula

SMILES

CC(=CCCC1=C(N=C2C(=CNN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4)C

InChI

InChI=1S/C26H25N3O4/c1-17(2)7-6-10-21-23(28-24-22(26(31)32)15-27-29(24)25(21)30)19-11-13-20(14-12-19)33-16-18-8-4-3-5-9-18/h3-5,7-9,11-15,27H,6,10,16H2,1-2H3,(H,31,32)

InChIKey

RKVHSHOOXPEEPB-UHFFFAOYSA-N

Compound name

6-(4-methylpent-3-enyl)-7-oxo-5-(4-phenylmethoxyphenyl)-1H-pyrazolo[1,5-a]pyrimidine-3-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	208.8
[M+Na]+	466.17372	216.3
[M-H]-	442.17722	213.6
[M+NH4]+	461.21832	214.7
[M+K]+	482.14766	208.5
[M+H-H2O]+	426.18176	197.6
[M+HCOO]-	488.18270	224.1
[M+CH3COO]-	502.19835	227.6
[M+Na-2H]-	464.15917	207.4
[M]+	443.18395	212.0
[M]-	443.18505	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19178

208.8

[M+Na]+

466.17372

216.3

[M-H]-

442.17722

213.6

[M+NH4]+

461.21832

214.7

[M+K]+

482.14766

208.5

[M+H-H2O]+

426.18176

197.6

[M+HCOO]-

488.18270

224.1

[M+CH3COO]-

502.19835

227.6

[M+Na-2H]-

464.15917

207.4

[M]+

443.18395

212.0

[M]-

443.18505

212.0

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

Schembl14015068

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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