PubChemLite - 503614-91-3 (C27H28N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)N4CCCCC4=O)C5=CC=C(C=C5)OC

InChI

InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3

InChIKey

PULNLYVCJSOXKS-UHFFFAOYSA-N

Compound name

ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

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]+	489.21324	219.5
[M+Na]+	511.19518	232.8
[M+NH4]+	506.23978	223.7
[M+K]+	527.16912	228.0
[M-H]-	487.19868	224.0
[M+Na-2H]-	509.18063	224.7
[M]+	488.20541	222.4
[M]-	488.20651	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.21324

219.5

[M+Na]+

511.19518

232.8

[M+NH4]+

506.23978

223.7

[M+K]+

527.16912

228.0

[M-H]-

487.19868

224.0

[M+Na-2H]-

509.18063

224.7

[M]+

488.20541

222.4

[M]-

488.20651

222.4

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

503614-91-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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