PubChemLite - Schembl4747822 (C24H27FN4O4)

Structural Information

Molecular Formula

SMILES

CN1CC(C2=C(C1=O)C(=C3N2CCN(C3=O)CC4=CC=C(C=C4)F)O)C(=O)N5CCCCC5

InChI

InChI=1S/C24H27FN4O4/c1-26-14-17(22(31)27-9-3-2-4-10-27)19-18(23(26)32)21(30)20-24(33)28(11-12-29(19)20)13-15-5-7-16(25)8-6-15/h5-8,17,30H,2-4,9-14H2,1H3

InChIKey

KVJUULSUZYIAJU-UHFFFAOYSA-N

Compound name

11-[(4-fluorophenyl)methyl]-8-hydroxy-5-methyl-3-(piperidine-1-carbonyl)-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione

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]+	455.20891	213.8
[M+Na]+	477.19085	219.0
[M-H]-	453.19435	216.2
[M+NH4]+	472.23545	219.4
[M+K]+	493.16479	211.8
[M+H-H2O]+	437.19889	201.1
[M+HCOO]-	499.19983	217.8
[M+CH3COO]-	513.21548	218.4
[M+Na-2H]-	475.17630	206.7
[M]+	454.20108	207.0
[M]-	454.20218	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20891

213.8

[M+Na]+

477.19085

219.0

[M-H]-

453.19435

216.2

[M+NH4]+

472.23545

219.4

[M+K]+

493.16479

211.8

[M+H-H2O]+

437.19889

201.1

[M+HCOO]-

499.19983

217.8

[M+CH3COO]-

513.21548

218.4

[M+Na-2H]-

475.17630

206.7

[M]+

454.20108

207.0

[M]-

454.20218

207.0

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

Schembl4747822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe