PubChemLite - Schembl2207896 (C20H22FN5O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(=O)N1CCC2=NC(=C(C(=O)N2CC1)O)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C20H22FN5O5/c1-24(2)19(30)20(31)25-8-7-14-23-15(16(27)18(29)26(14)10-9-25)17(28)22-11-12-3-5-13(21)6-4-12/h3-6,27H,7-11H2,1-2H3,(H,22,28)

InChIKey

JMSZNWIZQQCJRQ-UHFFFAOYSA-N

Compound name

8-[2-(dimethylamino)-2-oxoacetyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-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]+	432.16778	196.6
[M+Na]+	454.14972	201.6
[M-H]-	430.15322	200.8
[M+NH4]+	449.19432	202.4
[M+K]+	470.12366	204.9
[M+H-H2O]+	414.15776	185.1
[M+HCOO]-	476.15870	210.6
[M+CH3COO]-	490.17435	233.0
[M+Na-2H]-	452.13517	196.3
[M]+	431.15995	193.8
[M]-	431.16105	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.16778

196.6

[M+Na]+

454.14972

201.6

[M-H]-

430.15322

200.8

[M+NH4]+

449.19432

202.4

[M+K]+

470.12366

204.9

[M+H-H2O]+

414.15776

185.1

[M+HCOO]-

476.15870

210.6

[M+CH3COO]-

490.17435

233.0

[M+Na-2H]-

452.13517

196.3

[M]+

431.15995

193.8

[M]-

431.16105

193.8

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

Schembl2207896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe