PubChemLite - Schembl2202490 (C19H20FN5O4)

Structural Information

Molecular Formula

SMILES

CN1C2CN(CCN3C2=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F)CC1=O

InChI

InChI=1S/C19H20FN5O4/c1-23-13-9-24(10-14(23)26)6-7-25-17(13)22-15(16(27)19(25)29)18(28)21-8-11-2-4-12(20)5-3-11/h2-5,13,27H,6-10H2,1H3,(H,21,28)

InChIKey

MUSOXBYKNZFUHB-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-5-hydroxy-13-methyl-6,12-dioxo-3,7,10,13-tetrazatricyclo[8.3.1.02,7]tetradeca-2,4-diene-4-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]+	402.15721	195.2
[M+Na]+	424.13915	203.3
[M-H]-	400.14265	196.4
[M+NH4]+	419.18375	202.4
[M+K]+	440.11309	202.2
[M+H-H2O]+	384.14719	183.6
[M+HCOO]-	446.14813	204.7
[M+CH3COO]-	460.16378	202.1
[M+Na-2H]-	422.12460	197.4
[M]+	401.14938	191.4
[M]-	401.15048	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.15721

195.2

[M+Na]+

424.13915

203.3

[M-H]-

400.14265

196.4

[M+NH4]+

419.18375

202.4

[M+K]+

440.11309

202.2

[M+H-H2O]+

384.14719

183.6

[M+HCOO]-

446.14813

204.7

[M+CH3COO]-

460.16378

202.1

[M+Na-2H]-

422.12460

197.4

[M]+

401.14938

191.4

[M]-

401.15048

191.4

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

Schembl2202490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe