PubChemLite - Schembl2204581 (C21H28FN5O3)

Structural Information

Molecular Formula

SMILES

CC(C)CNC1CN(CCN2C1=NC(=C(C2=O)O)C(=O)NCC3=CC=C(C=C3)F)C

InChI

InChI=1S/C21H28FN5O3/c1-13(2)10-23-16-12-26(3)8-9-27-19(16)25-17(18(28)21(27)30)20(29)24-11-14-4-6-15(22)7-5-14/h4-7,13,16,23,28H,8-12H2,1-3H3,(H,24,29)

InChIKey

DDLWOAGISBCGOA-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-10-(2-methylpropylamino)-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]+	418.22490	200.4
[M+Na]+	440.20684	205.6
[M-H]-	416.21034	203.1
[M+NH4]+	435.25144	206.5
[M+K]+	456.18078	206.1
[M+H-H2O]+	400.21488	188.7
[M+HCOO]-	462.21582	213.6
[M+CH3COO]-	476.23147	231.9
[M+Na-2H]-	438.19229	199.8
[M]+	417.21707	196.4
[M]-	417.21817	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.22490

200.4

[M+Na]+

440.20684

205.6

[M-H]-

416.21034

203.1

[M+NH4]+

435.25144

206.5

[M+K]+

456.18078

206.1

[M+H-H2O]+

400.21488

188.7

[M+HCOO]-

462.21582

213.6

[M+CH3COO]-

476.23147

231.9

[M+Na-2H]-

438.19229

199.8

[M]+

417.21707

196.4

[M]-

417.21817

196.4

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

Schembl2204581

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe