PubChemLite - Schembl2208054 (C18H22FN5O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H22FN5O5S/c1-23-7-8-24-16(13(10-23)22-30(2,28)29)21-14(15(25)18(24)27)17(26)20-9-11-3-5-12(19)6-4-11/h3-6,13,22,25H,7-10H2,1-2H3,(H,20,26)

InChIKey

WIZBWRHLXQCIAG-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-10-(methanesulfonamido)-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]+	440.13985	200.8
[M+Na]+	462.12179	206.5
[M-H]-	438.12529	203.4
[M+NH4]+	457.16639	206.0
[M+K]+	478.09573	207.7
[M+H-H2O]+	422.12983	190.1
[M+HCOO]-	484.13077	209.9
[M+CH3COO]-	498.14642	229.7
[M+Na-2H]-	460.10724	202.1
[M]+	439.13202	199.0
[M]-	439.13312	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.13985

200.8

[M+Na]+

462.12179

206.5

[M-H]-

438.12529

203.4

[M+NH4]+

457.16639

206.0

[M+K]+

478.09573

207.7

[M+H-H2O]+

422.12983

190.1

[M+HCOO]-

484.13077

209.9

[M+CH3COO]-

498.14642

229.7

[M+Na-2H]-

460.10724

202.1

[M]+

439.13202

199.0

[M]-

439.13312

199.0

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

Schembl2208054

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe