PubChemLite - Xb1k237zdh (C22H17N3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(N2)NN(C3=O)C4=CC=CC=C4)C(=O)C(=O)OC)O

InChI

InChI=1S/C22H17N3O7/c1-31-14-10-11(8-9-13(14)26)17-15(19(28)22(30)32-2)18(27)16-20(23-17)24-25(21(16)29)12-6-4-3-5-7-12/h3-10,26H,1-2H3,(H2,23,24,27)

InChIKey

HFUBSVFTVKKLFA-UHFFFAOYSA-N

Compound name

methyl 2-[6-(4-hydroxy-3-methoxyphenyl)-3,4-dioxo-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridin-5-yl]-2-oxoacetate

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]+	436.11394	198.6
[M+Na]+	458.09588	208.4
[M-H]-	434.09938	203.8
[M+NH4]+	453.14048	204.4
[M+K]+	474.06982	203.0
[M+H-H2O]+	418.10392	188.6
[M+HCOO]-	480.10486	214.3
[M+CH3COO]-	494.12051	223.4
[M+Na-2H]-	456.08133	198.2
[M]+	435.10611	203.2
[M]-	435.10721	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.11394

198.6

[M+Na]+

458.09588

208.4

[M-H]-

434.09938

203.8

[M+NH4]+

453.14048

204.4

[M+K]+

474.06982

203.0

[M+H-H2O]+

418.10392

188.6

[M+HCOO]-

480.10486

214.3

[M+CH3COO]-

494.12051

223.4

[M+Na-2H]-

456.08133

198.2

[M]+

435.10611

203.2

[M]-

435.10721

203.2

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

Xb1k237zdh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe