PubChemLite - Schembl14015075 (C29H25N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCC2=C(N=C3C(=CNN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C29H25N3O4/c33-28-24(13-7-12-20-8-3-1-4-9-20)26(31-27-25(29(34)35)18-30-32(27)28)22-14-16-23(17-15-22)36-19-21-10-5-2-6-11-21/h1-6,8-11,14-18,30H,7,12-13,19H2,(H,34,35)

InChIKey

RPPKZEZAMIUMSG-UHFFFAOYSA-N

Compound name

7-oxo-5-(4-phenylmethoxyphenyl)-6-(3-phenylpropyl)-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]+	480.19178	216.7
[M+Na]+	502.17372	223.7
[M-H]-	478.17722	224.3
[M+NH4]+	497.21832	220.4
[M+K]+	518.14766	215.1
[M+H-H2O]+	462.18176	203.7
[M+HCOO]-	524.18270	232.5
[M+CH3COO]-	538.19835	223.4
[M+Na-2H]-	500.15917	217.0
[M]+	479.18395	219.1
[M]-	479.18505	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19178

216.7

[M+Na]+

502.17372

223.7

[M-H]-

478.17722

224.3

[M+NH4]+

497.21832

220.4

[M+K]+

518.14766

215.1

[M+H-H2O]+

462.18176

203.7

[M+HCOO]-

524.18270

232.5

[M+CH3COO]-

538.19835

223.4

[M+Na-2H]-

500.15917

217.0

[M]+

479.18395

219.1

[M]-

479.18505

219.1

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

Schembl14015075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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