503614-92-4 (C25H24N4O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)O

InChI

InChI=1S/C25H24N4O5/c1-34-19-11-9-18(10-12-19)29-23-20(22(26-29)25(32)33)13-15-28(24(23)31)17-7-5-16(6-8-17)27-14-3-2-4-21(27)30/h5-12H,2-4,13-15H2,1H3,(H,32,33)

InChIKey

PPUHOTDYJQGTAE-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic 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]+	461.181956	211.4
[M+Na]+	483.163898	216.6
[M-H]-	459.167404	218.0
[M+NH4]+	478.208503	215.0
[M+K]+	499.137838	210.4
[M+H-H2O]+	443.171940	198.4
[M+HCOO]-	505.172881	220.7
[M+CH3COO]-	519.188531	217.2
[M+Na-2H]-	481.149346	207.0
[M]+	460.17413142	208.3
[M]-	460.17522858	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.181956

211.4

[M+Na]+

483.163898

216.6

[M-H]-

459.167404

218.0

[M+NH4]+

478.208503

215.0

[M+K]+

499.137838

210.4

[M+H-H2O]+

443.171940

198.4

[M+HCOO]-

505.172881

220.7

[M+CH3COO]-

519.188531

217.2

[M+Na-2H]-

481.149346

207.0

[M]+

460.17413142

208.3

[M]-

460.17522858

208.3

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

503614-92-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe