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]+	431.208906	205.4
[M+Na]+	453.190848	212.6
[M-H]-	429.194354	208.4
[M+NH4]+	448.235453	214.8
[M+K]+	469.164788	207.5
[M+H-H2O]+	413.198890	194.5
[M+HCOO]-	475.199831	217.0
[M+CH3COO]-	489.215481	236.0
[M+Na-2H]-	451.176296	201.9
[M]+	430.20108142	206.3
[M]-	430.20217858	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.208906

205.4

[M+Na]+

453.190848

212.6

[M-H]-

429.194354

208.4

[M+NH4]+

448.235453

214.8

[M+K]+

469.164788

207.5

[M+H-H2O]+

413.198890

194.5

[M+HCOO]-

475.199831

217.0

[M+CH3COO]-

489.215481

236.0

[M+Na-2H]-

451.176296

201.9

[M]+

430.20108142

206.3

[M]-

430.20217858

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