PubChemLite - Schembl5015397 (C20H21FN6O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC=N4)C

InChI

InChI=1S/C20H21FN6O4/c1-20(2)19-25-15(16(28)18(30)26(19)6-3-7-31-20)17(29)23-9-12-4-5-13(21)8-14(12)27-11-22-10-24-27/h4-5,8,10-11,28H,3,6-7,9H2,1-2H3,(H,23,29)

InChIKey

CEXBXIDLUKOAFK-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-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]+	429.16811	201.3
[M+Na]+	451.15005	210.3
[M-H]-	427.15355	206.4
[M+NH4]+	446.19465	206.6
[M+K]+	467.12399	209.6
[M+H-H2O]+	411.15809	187.3
[M+HCOO]-	473.15903	213.4
[M+CH3COO]-	487.17468	208.7
[M+Na-2H]-	449.13550	202.1
[M]+	428.16028	199.6
[M]-	428.16138	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.16811

201.3

[M+Na]+

451.15005

210.3

[M-H]-

427.15355

206.4

[M+NH4]+

446.19465

206.6

[M+K]+

467.12399

209.6

[M+H-H2O]+

411.15809

187.3

[M+HCOO]-

473.15903

213.4

[M+CH3COO]-

487.17468

208.7

[M+Na-2H]-

449.13550

202.1

[M]+

428.16028

199.6

[M]-

428.16138

199.6

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

Schembl5015397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe