PubChemLite - Lodazecar (C22H24BrClN4O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N(C2=C(C(=C(C=C2)NC(=O)NC(C)(CO)CO)Br)C(=N1)C3=CC=CC=C3Cl)C

InChI

InChI=1S/C22H24BrClN4O4/c1-12-20(31)28(3)16-9-8-15(26-21(32)27-22(2,10-29)11-30)18(23)17(16)19(25-12)13-6-4-5-7-14(13)24/h4-9,12,29-30H,10-11H2,1-3H3,(H2,26,27,32)/t12-/m0/s1

InChIKey

DEYVHVVHCGGWLZ-LBPRGKRZSA-N

Compound name

1-[(3S)-6-bromo-5-(2-chlorophenyl)-1,3-dimethyl-2-oxo-3H-1,4-benzodiazepin-7-yl]-3-(1,3-dihydroxy-2-methylpropan-2-yl)urea

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]+	523.07424	210.6
[M+Na]+	545.05618	219.8
[M-H]-	521.05968	216.8
[M+NH4]+	540.10078	218.5
[M+K]+	561.03012	212.3
[M+H-H2O]+	505.06422	206.8
[M+HCOO]-	567.06516	218.9
[M+CH3COO]-	581.08081	238.9
[M+Na-2H]-	543.04163	212.5
[M]+	522.06641	227.8
[M]-	522.06751	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.07424

210.6

[M+Na]+

545.05618

219.8

[M-H]-

521.05968

216.8

[M+NH4]+

540.10078

218.5

[M+K]+

561.03012

212.3

[M+H-H2O]+

505.06422

206.8

[M+HCOO]-

567.06516

218.9

[M+CH3COO]-

581.08081

238.9

[M+Na-2H]-

543.04163

212.5

[M]+

522.06641

227.8

[M]-

522.06751

227.8

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

Lodazecar

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe