PubChemLite - Schembl14014429 (C27H19ClN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H19ClN4O4/c28-19-10-6-17(7-11-19)22-14-24(18-8-12-21(13-9-18)36-20-4-2-1-3-5-20)32-25(30-22)15-23(31-32)27(35)29-16-26(33)34/h1-15H,16H2,(H,29,35)(H,33,34)

InChIKey

MSZKZAHOMLBQTA-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]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]+	499.11678	215.1
[M+Na]+	521.09872	223.0
[M-H]-	497.10222	224.3
[M+NH4]+	516.14332	219.3
[M+K]+	537.07266	215.4
[M+H-H2O]+	481.10676	202.5
[M+HCOO]-	543.10770	228.8
[M+CH3COO]-	557.12335	222.5
[M+Na-2H]-	519.08417	216.7
[M]+	498.10895	220.3
[M]-	498.11005	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.11678

215.1

[M+Na]+

521.09872

223.0

[M-H]-

497.10222

224.3

[M+NH4]+

516.14332

219.3

[M+K]+

537.07266

215.4

[M+H-H2O]+

481.10676

202.5

[M+HCOO]-

543.10770

228.8

[M+CH3COO]-

557.12335

222.5

[M+Na-2H]-

519.08417

216.7

[M]+

498.10895

220.3

[M]-

498.11005

220.3

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

Schembl14014429

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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