PubChemLite - Gr-199114x (C28H32FN5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=CC=CC=C3N(C(=O)[C@@H](C2=O)NC(=O)NC4=CC=C(C=C4)F)CC(=O)N5CCCC5

InChI

InChI=1S/C28H32FN5O4/c29-19-12-14-20(15-13-19)30-28(38)31-25-26(36)33(18-24(35)32-16-6-7-17-32)22-10-4-5-11-23(22)34(27(25)37)21-8-2-1-3-9-21/h4-5,10-15,21,25H,1-3,6-9,16-18H2,(H2,30,31,38)/t25-/m0/s1

InChIKey

URMOKEJAUAGZGV-VWLOTQADSA-N

Compound name

1-[(3S)-5-cyclohexyl-2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5-benzodiazepin-3-yl]-3-(4-fluorophenyl)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]+	522.25112	225.8
[M+Na]+	544.23306	226.2
[M-H]-	520.23656	233.6
[M+NH4]+	539.27766	228.3
[M+K]+	560.20700	224.9
[M+H-H2O]+	504.24110	212.1
[M+HCOO]-	566.24204	234.8
[M+CH3COO]-	580.25769	229.2
[M+Na-2H]-	542.21851	219.5
[M]+	521.24329	214.8
[M]-	521.24439	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.25112

225.8

[M+Na]+

544.23306

226.2

[M-H]-

520.23656

233.6

[M+NH4]+

539.27766

228.3

[M+K]+

560.20700

224.9

[M+H-H2O]+

504.24110

212.1

[M+HCOO]-

566.24204

234.8

[M+CH3COO]-

580.25769

229.2

[M+Na-2H]-

542.21851

219.5

[M]+

521.24329

214.8

[M]-

521.24439

214.8

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

Gr-199114x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe