PubChemLite - Schembl12245782 (C20H24FN5O5)

Structural Information

Molecular Formula

SMILES

CN1CCN2C(=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C(C1)N(C)C(=O)OC

InChI

InChI=1S/C20H24FN5O5/c1-24-8-9-26-17(14(11-24)25(2)20(30)31-3)23-15(16(27)19(26)29)18(28)22-10-12-4-6-13(21)7-5-12/h4-7,14,27H,8-11H2,1-3H3,(H,22,28)

InChIKey

MQYYJNXHWNQNKR-UHFFFAOYSA-N

Compound name

methyl N-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepin-10-yl]-N-methylcarbamate

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]+	434.18343	199.1
[M+Na]+	456.16537	204.7
[M-H]-	432.16887	203.4
[M+NH4]+	451.20997	205.0
[M+K]+	472.13931	208.0
[M+H-H2O]+	416.17341	187.3
[M+HCOO]-	478.17435	213.6
[M+CH3COO]-	492.19000	234.6
[M+Na-2H]-	454.15082	198.8
[M]+	433.17560	197.8
[M]-	433.17670	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.18343

199.1

[M+Na]+

456.16537

204.7

[M-H]-

432.16887

203.4

[M+NH4]+

451.20997

205.0

[M+K]+

472.13931

208.0

[M+H-H2O]+

416.17341

187.3

[M+HCOO]-

478.17435

213.6

[M+CH3COO]-

492.19000

234.6

[M+Na-2H]-

454.15082

198.8

[M]+

433.17560

197.8

[M]-

433.17670

197.8

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

Schembl12245782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe