PubChemLite - Schembl14015067 (C25H25N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)CCC1=C(N=C2C(=CNN2C1=O)C(=O)O)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C25H25N3O4/c1-16(2)8-13-20-22(27-23-21(25(30)31)14-26-28(23)24(20)29)18-9-11-19(12-10-18)32-15-17-6-4-3-5-7-17/h3-7,9-12,14,16,26H,8,13,15H2,1-2H3,(H,30,31)

InChIKey

RITDTDJTBCFPOK-UHFFFAOYSA-N

Compound name

6-(3-methylbutyl)-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]+	432.19178	204.9
[M+Na]+	454.17372	212.5
[M-H]-	430.17722	209.8
[M+NH4]+	449.21832	211.4
[M+K]+	470.14766	205.5
[M+H-H2O]+	414.18176	193.8
[M+HCOO]-	476.18270	220.4
[M+CH3COO]-	490.19835	212.6
[M+Na-2H]-	452.15917	204.1
[M]+	431.18395	208.6
[M]-	431.18505	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.19178

204.9

[M+Na]+

454.17372

212.5

[M-H]-

430.17722

209.8

[M+NH4]+

449.21832

211.4

[M+K]+

470.14766

205.5

[M+H-H2O]+

414.18176

193.8

[M+HCOO]-

476.18270

220.4

[M+CH3COO]-

490.19835

212.6

[M+Na-2H]-

452.15917

204.1

[M]+

431.18395

208.6

[M]-

431.18505

208.6

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

Schembl14015067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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