PubChemLite - Schembl2205933 (C21H21FN6O6)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(O1)C(=O)N(C)C2COCCN3C2=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C21H21FN6O6/c1-11-25-26-19(34-11)21(32)27(2)14-10-33-8-7-28-17(14)24-15(16(29)20(28)31)18(30)23-9-12-3-5-13(22)6-4-12/h3-6,14,29H,7-10H2,1-2H3,(H,23,30)

InChIKey

OKTLOORPJQARMC-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-10-[methyl-(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][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]+	473.15795	210.5
[M+Na]+	495.13989	216.8
[M-H]-	471.14339	218.7
[M+NH4]+	490.18449	212.2
[M+K]+	511.11383	220.6
[M+H-H2O]+	455.14793	197.2
[M+HCOO]-	517.14887	223.6
[M+CH3COO]-	531.16452	239.8
[M+Na-2H]-	493.12534	209.7
[M]+	472.15012	210.9
[M]-	472.15122	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.15795

210.5

[M+Na]+

495.13989

216.8

[M-H]-

471.14339

218.7

[M+NH4]+

490.18449

212.2

[M+K]+

511.11383

220.6

[M+H-H2O]+

455.14793

197.2

[M+HCOO]-

517.14887

223.6

[M+CH3COO]-

531.16452

239.8

[M+Na-2H]-

493.12534

209.7

[M]+

472.15012

210.9

[M]-

472.15122

210.9

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

Schembl2205933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe