PubChemLite - Bml-281 (C22H30N4O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO

InChI

InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)

InChIKey

WWGBHDIHIVGYLZ-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-[3-[[7-(hydroxyamino)-7-oxoheptyl]carbamoyl]-1,2-oxazol-5-yl]phenyl]carbamate

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]+	447.22380	208.7
[M+Na]+	469.20574	209.8
[M-H]-	445.20924	212.9
[M+NH4]+	464.25034	214.8
[M+K]+	485.17968	209.1
[M+H-H2O]+	429.21378	199.1
[M+HCOO]-	491.21472	227.6
[M+CH3COO]-	505.23037	234.4
[M+Na-2H]-	467.19119	209.0
[M]+	446.21597	212.7
[M]-	446.21707	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.22380

208.7

[M+Na]+

469.20574

209.8

[M-H]-

445.20924

212.9

[M+NH4]+

464.25034

214.8

[M+K]+

485.17968

209.1

[M+H-H2O]+

429.21378

199.1

[M+HCOO]-

491.21472

227.6

[M+CH3COO]-

505.23037

234.4

[M+Na-2H]-

467.19119

209.0

[M]+

446.21597

212.7

[M]-

446.21707

212.7

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

Bml-281

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe