PubChemLite - Scio-323 (C27H30FN3O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=CC(=C(C=C21)OC)C(=O)N3CCC(CC3)CC4=CC=C(C=C4)F)C(=O)C(=O)N(C)C

InChI

InChI=1S/C27H30FN3O4/c1-29(2)27(34)25(32)22-16-30(3)23-15-24(35-4)21(14-20(22)23)26(33)31-11-9-18(10-12-31)13-17-5-7-19(28)8-6-17/h5-8,14-16,18H,9-13H2,1-4H3

InChIKey

JBNWDYGOTHQHOZ-UHFFFAOYSA-N

Compound name

2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

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]+	480.22933	216.4
[M+Na]+	502.21127	221.4
[M-H]-	478.21477	224.3
[M+NH4]+	497.25587	223.9
[M+K]+	518.18521	217.4
[M+H-H2O]+	462.21931	204.7
[M+HCOO]-	524.22025	231.1
[M+CH3COO]-	538.23590	245.6
[M+Na-2H]-	500.19672	210.4
[M]+	479.22150	218.4
[M]-	479.22260	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.22933

216.4

[M+Na]+

502.21127

221.4

[M-H]-

478.21477

224.3

[M+NH4]+

497.25587

223.9

[M+K]+

518.18521

217.4

[M+H-H2O]+

462.21931

204.7

[M+HCOO]-

524.22025

231.1

[M+CH3COO]-

538.23590

245.6

[M+Na-2H]-

500.19672

210.4

[M]+

479.22150

218.4

[M]-

479.22260

218.4

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

Scio-323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe