PubChemLite - Schembl2204185 (C19H24FN5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H24FN5O5S/c1-23-8-9-25-17(14(11-23)24(2)31(3,29)30)22-15(16(26)19(25)28)18(27)21-10-12-4-6-13(20)7-5-12/h4-7,14,26H,8-11H2,1-3H3,(H,21,27)

InChIKey

NUXRHLBXOGQFFC-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-10-[methyl(methylsulfonyl)amino]-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]+	454.15550	203.1
[M+Na]+	476.13744	208.5
[M-H]-	452.14094	206.9
[M+NH4]+	471.18204	208.4
[M+K]+	492.11138	210.9
[M+H-H2O]+	436.14548	192.3
[M+HCOO]-	498.14642	212.4
[M+CH3COO]-	512.16207	235.2
[M+Na-2H]-	474.12289	203.6
[M]+	453.14767	202.8
[M]-	453.14877	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.15550

203.1

[M+Na]+

476.13744

208.5

[M-H]-

452.14094

206.9

[M+NH4]+

471.18204

208.4

[M+K]+

492.11138

210.9

[M+H-H2O]+

436.14548

192.3

[M+HCOO]-

498.14642

212.4

[M+CH3COO]-

512.16207

235.2

[M+Na-2H]-

474.12289

203.6

[M]+

453.14767

202.8

[M]-

453.14877

202.8

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

Schembl2204185

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe