PubChemLite - Edi048 (C25H21ClN4O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=C(C=C1)C2=C3C=C(C=CN3N=C2)C(=O)N(C)C4=CC(=C(C=C4)Cl)C(=O)OC

InChI

InChI=1S/C25H21ClN4O4/c1-27-23(31)16-6-4-15(5-7-16)20-14-28-30-11-10-17(12-22(20)30)24(32)29(2)18-8-9-21(26)19(13-18)25(33)34-3/h4-14H,1-3H3,(H,27,31)

InChIKey

UUGWSUYPJGPKKF-UHFFFAOYSA-N

Compound name

methyl 2-chloro-5-[methyl-[3-[4-(methylcarbamoyl)phenyl]pyrazolo[1,5-a]pyridine-5-carbonyl]amino]benzoate

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]+	477.13240	212.4
[M+Na]+	499.11434	220.1
[M-H]-	475.11784	222.8
[M+NH4]+	494.15894	220.7
[M+K]+	515.08828	215.5
[M+H-H2O]+	459.12238	201.8
[M+HCOO]-	521.12332	229.6
[M+CH3COO]-	535.13897	242.6
[M+Na-2H]-	497.09979	212.0
[M]+	476.12457	220.4
[M]-	476.12567	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.13240

212.4

[M+Na]+

499.11434

220.1

[M-H]-

475.11784

222.8

[M+NH4]+

494.15894

220.7

[M+K]+

515.08828

215.5

[M+H-H2O]+

459.12238

201.8

[M+HCOO]-

521.12332

229.6

[M+CH3COO]-

535.13897

242.6

[M+Na-2H]-

497.09979

212.0

[M]+

476.12457

220.4

[M]-

476.12567

220.4

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

Edi048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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