PubChemLite - 834903-43-4 (C25H19N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC=C5)O

InChI

InChI=1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)

InChIKey

VGUQVYZXABOXCX-UHFFFAOYSA-N

Compound name

4-[4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic 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]+	426.14482	201.1
[M+Na]+	448.12676	209.3
[M-H]-	424.13026	209.1
[M+NH4]+	443.17136	209.0
[M+K]+	464.10070	201.7
[M+H-H2O]+	408.13480	191.4
[M+HCOO]-	470.13574	215.5
[M+CH3COO]-	484.15139	209.3
[M+Na-2H]-	446.11221	197.0
[M]+	425.13699	200.3
[M]-	425.13809	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.14482

201.1

[M+Na]+

448.12676

209.3

[M-H]-

424.13026

209.1

[M+NH4]+

443.17136

209.0

[M+K]+

464.10070

201.7

[M+H-H2O]+

408.13480

191.4

[M+HCOO]-

470.13574

215.5

[M+CH3COO]-

484.15139

209.3

[M+Na-2H]-

446.11221

197.0

[M]+

425.13699

200.3

[M]-

425.13809

200.3

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

834903-43-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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