PubChemLite - Schembl14014433 (C28H21ClN4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=CC(=NC4=CC(=NN34)C(=O)NCCC(=O)O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H21ClN4O4/c29-20-10-6-18(7-11-20)23-16-25(19-8-12-22(13-9-19)37-21-4-2-1-3-5-21)33-26(31-23)17-24(32-33)28(36)30-15-14-27(34)35/h1-13,16-17H,14-15H2,(H,30,36)(H,34,35)

InChIKey

CGMXPAYLEURGOA-UHFFFAOYSA-N

Compound name

3-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]propanoic 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]+	513.13238	219.3
[M+Na]+	535.11432	226.7
[M-H]-	511.11782	228.3
[M+NH4]+	530.15892	222.9
[M+K]+	551.08826	218.9
[M+H-H2O]+	495.12236	206.5
[M+HCOO]-	557.12330	232.6
[M+CH3COO]-	571.13895	226.2
[M+Na-2H]-	533.09977	220.3
[M]+	512.12455	224.7
[M]-	512.12565	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.13238

219.3

[M+Na]+

535.11432

226.7

[M-H]-

511.11782

228.3

[M+NH4]+

530.15892

222.9

[M+K]+

551.08826

218.9

[M+H-H2O]+

495.12236

206.5

[M+HCOO]-

557.12330

232.6

[M+CH3COO]-

571.13895

226.2

[M+Na-2H]-

533.09977

220.3

[M]+

512.12455

224.7

[M]-

512.12565

224.7

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

Schembl14014433

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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