PubChemLite - Schembl2207621 (C20H24FN5O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N(C)C1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C20H24FN5O4/c1-12(27)25(3)15-11-24(2)8-9-26-18(15)23-16(17(28)20(26)30)19(29)22-10-13-4-6-14(21)7-5-13/h4-7,15,28H,8-11H2,1-3H3,(H,22,29)

InChIKey

XREOBEFBJPQMMF-UHFFFAOYSA-N

Compound name

10-[acetyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]diazepine-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]+	418.18852	196.5
[M+Na]+	440.17046	202.4
[M-H]-	416.17396	200.9
[M+NH4]+	435.21506	203.2
[M+K]+	456.14440	204.8
[M+H-H2O]+	400.17850	185.0
[M+HCOO]-	462.17944	211.0
[M+CH3COO]-	476.19509	233.0
[M+Na-2H]-	438.15591	196.1
[M]+	417.18069	194.1
[M]-	417.18179	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.18852

196.5

[M+Na]+

440.17046

202.4

[M-H]-

416.17396

200.9

[M+NH4]+

435.21506

203.2

[M+K]+

456.14440

204.8

[M+H-H2O]+

400.17850

185.0

[M+HCOO]-

462.17944

211.0

[M+CH3COO]-

476.19509

233.0

[M+Na-2H]-

438.15591

196.1

[M]+

417.18069

194.1

[M]-

417.18179

194.1

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

Schembl2207621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe