PubChemLite - Schembl4747035 (C22H27FN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1=O)C(=C3N2C(CN(C3=O)CC4=CC=C(C=C4)F)CCN(C)OC)O

InChI

InChI=1S/C22H27FN4O4/c1-24-10-9-17-18(21(24)29)20(28)19-22(30)26(12-14-4-6-15(23)7-5-14)13-16(27(17)19)8-11-25(2)31-3/h4-7,16,28H,8-13H2,1-3H3

InChIKey

HVFHGCAGWWUDEI-UHFFFAOYSA-N

Compound name

11-[(4-fluorophenyl)methyl]-8-hydroxy-13-[2-[methoxy(methyl)amino]ethyl]-5-methyl-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]+	431.20891	205.4
[M+Na]+	453.19085	212.6
[M-H]-	429.19435	208.4
[M+NH4]+	448.23545	214.8
[M+K]+	469.16479	207.5
[M+H-H2O]+	413.19889	194.5
[M+HCOO]-	475.19983	217.0
[M+CH3COO]-	489.21548	236.0
[M+Na-2H]-	451.17630	201.9
[M]+	430.20108	206.3
[M]-	430.20218	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20891

205.4

[M+Na]+

453.19085

212.6

[M-H]-

429.19435

208.4

[M+NH4]+

448.23545

214.8

[M+K]+

469.16479

207.5

[M+H-H2O]+

413.19889

194.5

[M+HCOO]-

475.19983

217.0

[M+CH3COO]-

489.21548

236.0

[M+Na-2H]-

451.17630

201.9

[M]+

430.20108

206.3

[M]-

430.20218

206.3

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

Schembl4747035

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe