PubChemLite - Ocedurenone (C28H30ClN5O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)[C@H]2[C@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=N4)C(=O)N6CCC(CC6)O

InChI

InChI=1S/C28H30ClN5O2/c29-23-15-19(6-5-18(23)16-30)34-27(17-3-1-2-4-17)22-8-9-24-21(26(22)32-34)7-10-25(31-24)28(36)33-13-11-20(35)12-14-33/h5-7,10,15,17,20,22,27,35H,1-4,8-9,11-14H2/t22-,27-/m0/s1

InChIKey

UXHQLGLGLZKHTC-CUNXSJBXSA-N

Compound name

4-[(3S,3aR)-3-cyclopentyl-7-(4-hydroxypiperidine-1-carbonyl)-3,3a,4,5-tetrahydropyrazolo[3,4-f]quinolin-2-yl]-2-chlorobenzonitrile

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]+	504.21608	219.4
[M+Na]+	526.19802	226.6
[M-H]-	502.20152	222.5
[M+NH4]+	521.24262	224.0
[M+K]+	542.17196	213.0
[M+H-H2O]+	486.20606	200.6
[M+HCOO]-	548.20700	218.2
[M+CH3COO]-	562.22265	222.1
[M+Na-2H]-	524.18347	210.3
[M]+	503.20825	208.7
[M]-	503.20935	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.21608

219.4

[M+Na]+

526.19802

226.6

[M-H]-

502.20152

222.5

[M+NH4]+

521.24262

224.0

[M+K]+

542.17196

213.0

[M+H-H2O]+

486.20606

200.6

[M+HCOO]-

548.20700

218.2

[M+CH3COO]-

562.22265

222.1

[M+Na-2H]-

524.18347

210.3

[M]+

503.20825

208.7

[M]-

503.20935

208.7

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

Ocedurenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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