PubChemLite - Schembl4892748 (C21H21FN4O4)

Structural Information

Molecular Formula

SMILES

CN1CCN2C3=C(C(=C2C1=O)O)C(=O)N(C=C3C(=O)N(C)C)CC4=CC=C(C=C4)F

InChI

InChI=1S/C21H21FN4O4/c1-23(2)19(28)14-11-25(10-12-4-6-13(22)7-5-12)20(29)15-16(14)26-9-8-24(3)21(30)17(26)18(15)27/h4-7,11,27H,8-10H2,1-3H3

InChIKey

HXQSHTXZPDVJJT-UHFFFAOYSA-N

Compound name

5-[(4-fluorophenyl)methyl]-8-hydroxy-N,N,11-trimethyl-6,10-dioxo-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide

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]+	413.16198	197.9
[M+Na]+	435.14392	208.5
[M-H]-	411.14742	202.7
[M+NH4]+	430.18852	208.3
[M+K]+	451.11786	203.2
[M+H-H2O]+	395.15196	187.4
[M+HCOO]-	457.15290	213.4
[M+CH3COO]-	471.16855	231.8
[M+Na-2H]-	433.12937	196.6
[M]+	412.15415	201.4
[M]-	412.15525	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.16198

197.9

[M+Na]+

435.14392

208.5

[M-H]-

411.14742

202.7

[M+NH4]+

430.18852

208.3

[M+K]+

451.11786

203.2

[M+H-H2O]+

395.15196

187.4

[M+HCOO]-

457.15290

213.4

[M+CH3COO]-

471.16855

231.8

[M+Na-2H]-

433.12937

196.6

[M]+

412.15415

201.4

[M]-

412.15525

201.4

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

Schembl4892748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe