PubChemLite - Schembl2207926 (C22H29FN6O6S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)S(=O)(=O)N(C)C2COCCN3C2=NC(=C(C3=O)O)C(=O)NCC4=CC=C(C=C4)F

InChI

InChI=1S/C22H29FN6O6S/c1-26-7-9-28(10-8-26)36(33,34)27(2)17-14-35-12-11-29-20(17)25-18(19(30)22(29)32)21(31)24-13-15-3-5-16(23)6-4-15/h3-6,17,30H,7-14H2,1-2H3,(H,24,31)

InChIKey

MPBVCUSYEFBQHK-UHFFFAOYSA-N

Compound name

N-[(4-fluorophenyl)methyl]-3-hydroxy-10-[methyl-(4-methylpiperazin-1-yl)sulfonylamino]-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-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]+	525.19258	221.0
[M+Na]+	547.17452	223.8
[M-H]-	523.17802	225.9
[M+NH4]+	542.21912	220.1
[M+K]+	563.14846	226.8
[M+H-H2O]+	507.18256	207.9
[M+HCOO]-	569.18350	224.8
[M+CH3COO]-	583.19915	246.4
[M+Na-2H]-	545.15997	220.8
[M]+	524.18475	217.6
[M]-	524.18585	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.19258

221.0

[M+Na]+

547.17452

223.8

[M-H]-

523.17802

225.9

[M+NH4]+

542.21912

220.1

[M+K]+

563.14846

226.8

[M+H-H2O]+

507.18256

207.9

[M+HCOO]-

569.18350

224.8

[M+CH3COO]-

583.19915

246.4

[M+Na-2H]-

545.15997

220.8

[M]+

524.18475

217.6

[M]-

524.18585

217.6

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

Schembl2207926

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe