PubChemLite - Schembl4750105 (C20H18FN3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H18FN3O5/c1-22-7-8-24-15-13(20(28)29-2)10-23(9-11-3-5-12(21)6-4-11)18(26)14(15)17(25)16(24)19(22)27/h3-6,10,25H,7-9H2,1-2H3

InChIKey

VFDWDBXBGBEGHT-UHFFFAOYSA-N

Compound name

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

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]+	400.13033	193.1
[M+Na]+	422.11227	204.8
[M-H]-	398.11577	196.7
[M+NH4]+	417.15687	203.7
[M+K]+	438.08621	199.0
[M+H-H2O]+	382.12031	183.0
[M+HCOO]-	444.12125	207.6
[M+CH3COO]-	458.13690	222.8
[M+Na-2H]-	420.09772	192.4
[M]+	399.12250	197.2
[M]-	399.12360	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.13033

193.1

[M+Na]+

422.11227

204.8

[M-H]-

398.11577

196.7

[M+NH4]+

417.15687

203.7

[M+K]+

438.08621

199.0

[M+H-H2O]+

382.12031

183.0

[M+HCOO]-

444.12125

207.6

[M+CH3COO]-

458.13690

222.8

[M+Na-2H]-

420.09772

192.4

[M]+

399.12250

197.2

[M]-

399.12360

197.2

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

Schembl4750105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe