PubChemLite - Schembl14014437 (C34H25ClN4O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)OC6=CC=CC=C6

InChI

InChI=1S/C34H25ClN4O4/c35-25-15-11-23(12-16-25)28-20-31(24-13-17-27(18-14-24)43-26-9-5-2-6-10-26)39-32(36-28)21-29(38-39)33(40)37-30(34(41)42)19-22-7-3-1-4-8-22/h1-18,20-21,30H,19H2,(H,37,40)(H,41,42)/t30-/m0/s1

InChIKey

XNTSYZFWWZZPFW-PMERELPUSA-N

Compound name

(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-phenylpropanoic 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]+	589.16371	235.7
[M+Na]+	611.14565	240.7
[M-H]-	587.14915	246.9
[M+NH4]+	606.19025	235.2
[M+K]+	627.11959	232.8
[M+H-H2O]+	571.15369	221.3
[M+HCOO]-	633.15463	246.7
[M+CH3COO]-	647.17028	240.6
[M+Na-2H]-	609.13110	235.3
[M]+	588.15588	239.6
[M]-	588.15698	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.16371

235.7

[M+Na]+

611.14565

240.7

[M-H]-

587.14915

246.9

[M+NH4]+

606.19025

235.2

[M+K]+

627.11959

232.8

[M+H-H2O]+

571.15369

221.3

[M+HCOO]-

633.15463

246.7

[M+CH3COO]-

647.17028

240.6

[M+Na-2H]-

609.13110

235.3

[M]+

588.15588

239.6

[M]-

588.15698

239.6

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

Schembl14014437

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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