PubChemLite - Schembl13917238 (C21H21FN6O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC(=N4)C(=O)OC)C

InChI

InChI=1S/C21H21FN6O6/c1-21(2)20-25-14(15(29)18(31)27(20)6-7-34-21)17(30)23-9-11-4-5-12(22)8-13(11)28-10-24-16(26-28)19(32)33-3/h4-5,8,10,29H,6-7,9H2,1-3H3,(H,23,30)

InChIKey

MIMVSTWPXXKXNM-UHFFFAOYSA-N

Compound name

methyl 1-[5-fluoro-2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl]-1,2,4-triazole-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]+	473.15795	209.6
[M+Na]+	495.13989	218.6
[M-H]-	471.14339	213.4
[M+NH4]+	490.18449	213.0
[M+K]+	511.11383	215.0
[M+H-H2O]+	455.14793	197.6
[M+HCOO]-	517.14887	220.6
[M+CH3COO]-	531.16452	236.5
[M+Na-2H]-	493.12534	209.3
[M]+	472.15012	213.0
[M]-	472.15122	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.15795

209.6

[M+Na]+

495.13989

218.6

[M-H]-

471.14339

213.4

[M+NH4]+

490.18449

213.0

[M+K]+

511.11383

215.0

[M+H-H2O]+

455.14793

197.6

[M+HCOO]-

517.14887

220.6

[M+CH3COO]-

531.16452

236.5

[M+Na-2H]-

493.12534

209.3

[M]+

472.15012

213.0

[M]-

472.15122

213.0

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

Schembl13917238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe