PubChemLite - Schembl14014431 (C28H21ClN4O4)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)O)C(=O)C1=NN2C(=CC(=NC2=C1)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OC5=CC=CC=C5

InChI

InChI=1S/C28H21ClN4O4/c1-32(17-27(34)35)28(36)24-16-26-30-23(18-7-11-20(29)12-8-18)15-25(33(26)31-24)19-9-13-22(14-10-19)37-21-5-3-2-4-6-21/h2-16H,17H2,1H3,(H,34,35)

InChIKey

YEPYDTQTLXQSKV-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-methylamino]acetic 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	219.4
[M+Na]+	535.11432	226.9
[M-H]-	511.11782	229.8
[M+NH4]+	530.15892	223.6
[M+K]+	551.08826	220.4
[M+H-H2O]+	495.12236	206.5
[M+HCOO]-	557.12330	233.2
[M+CH3COO]-	571.13895	226.8
[M+Na-2H]-	533.09977	219.8
[M]+	512.12455	226.0
[M]-	512.12565	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.13238

219.4

[M+Na]+

535.11432

226.9

[M-H]-

511.11782

229.8

[M+NH4]+

530.15892

223.6

[M+K]+

551.08826

220.4

[M+H-H2O]+

495.12236

206.5

[M+HCOO]-

557.12330

233.2

[M+CH3COO]-

571.13895

226.8

[M+Na-2H]-

533.09977

219.8

[M]+

512.12455

226.0

[M]-

512.12565

226.0

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

Schembl14014431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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