PubChemLite - Schembl14013956 (C28H21ClN4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=CC(=NC4=CC(=NN34)C(=O)N[C@@H](CO)C(=O)O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H21ClN4O5/c29-19-10-6-17(7-11-19)22-14-25(18-8-12-21(13-9-18)38-20-4-2-1-3-5-20)33-26(30-22)15-23(32-33)27(35)31-24(16-34)28(36)37/h1-15,24,34H,16H2,(H,31,35)(H,36,37)/t24-/m0/s1

InChIKey

NXMOINVBKIWUBE-DEOSSOPVSA-N

Compound name

(2S)-2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-hydroxypropanoic 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]+	529.12734	218.7
[M+Na]+	551.10928	224.9
[M-H]-	527.11278	226.8
[M+NH4]+	546.15388	220.9
[M+K]+	567.08322	218.3
[M+H-H2O]+	511.11732	206.7
[M+HCOO]-	573.11826	230.0
[M+CH3COO]-	587.13391	225.0
[M+Na-2H]-	549.09473	219.1
[M]+	528.11951	223.5
[M]-	528.12061	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.12734

218.7

[M+Na]+

551.10928

224.9

[M-H]-

527.11278

226.8

[M+NH4]+

546.15388

220.9

[M+K]+

567.08322

218.3

[M+H-H2O]+

511.11732

206.7

[M+HCOO]-

573.11826

230.0

[M+CH3COO]-

587.13391

225.0

[M+Na-2H]-

549.09473

219.1

[M]+

528.11951

223.5

[M]-

528.12061

223.5

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

Schembl14013956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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