PubChemLite - Chembl566435 (C25H23N3O5)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CC2=C(N=C3C=C(NN3C2=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C25H23N3O5/c29-24-20(13-19-7-4-12-32-19)23(26-22-14-21(25(30)31)27-28(22)24)17-8-10-18(11-9-17)33-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,14,19,27H,4,7,12-13,15H2,(H,30,31)

InChIKey

ZTBVCJKVKFCFHI-UHFFFAOYSA-N

Compound name

7-oxo-6-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)-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]+	446.17104	202.6
[M+Na]+	468.15298	209.5
[M-H]-	444.15648	211.6
[M+NH4]+	463.19758	208.5
[M+K]+	484.12692	204.2
[M+H-H2O]+	428.16102	192.2
[M+HCOO]-	490.16196	217.7
[M+CH3COO]-	504.17761	210.7
[M+Na-2H]-	466.13843	200.5
[M]+	445.16321	204.5
[M]-	445.16431	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.17104

202.6

[M+Na]+

468.15298

209.5

[M-H]-

444.15648

211.6

[M+NH4]+

463.19758

208.5

[M+K]+

484.12692

204.2

[M+H-H2O]+

428.16102

192.2

[M+HCOO]-

490.16196

217.7

[M+CH3COO]-

504.17761

210.7

[M+Na-2H]-

466.13843

200.5

[M]+

445.16321

204.5

[M]-

445.16431

204.5

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

Chembl566435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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