PubChemLite - Schembl14014864 (C28H28N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)NC(=O)CC(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C28H28N4O4/c33-25(15-26(34)35)31-24-17-30-32-27(21-9-5-2-6-10-21)23(16-29-28(24)32)20-11-13-22(14-12-20)36-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-14,16-17,21H,2,5-6,9-10,15,18H2,(H,31,33)(H,34,35)

InChIKey

FEHHRJPTERKPMD-UHFFFAOYSA-N

Compound name

3-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-3-oxopropanoic 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]+	485.21834	213.9
[M+Na]+	507.20028	216.8
[M-H]-	483.20378	221.5
[M+NH4]+	502.24488	217.2
[M+K]+	523.17422	210.4
[M+H-H2O]+	467.20832	200.7
[M+HCOO]-	529.20926	227.7
[M+CH3COO]-	543.22491	219.4
[M+Na-2H]-	505.18573	213.3
[M]+	484.21051	212.2
[M]-	484.21161	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21834

213.9

[M+Na]+

507.20028

216.8

[M-H]-

483.20378

221.5

[M+NH4]+

502.24488

217.2

[M+K]+

523.17422

210.4

[M+H-H2O]+

467.20832

200.7

[M+HCOO]-

529.20926

227.7

[M+CH3COO]-

543.22491

219.4

[M+Na-2H]-

505.18573

213.3

[M]+

484.21051

212.2

[M]-

484.21161

212.2

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

Schembl14014864

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe