PubChemLite - Fr-208419 (C28H34N4O3)

Structural Information

Molecular Formula

SMILES

CCC1=N[C@H](C(=O)N(C2=C(C=CC=C12)C)CC(=O)C3CCCCC3)NC(=O)NC4=CC=CC(=C4)C

InChI

InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35)/t26-/m0/s1

InChIKey

HEJSSPHGFQDYCH-SANMLTNESA-N

Compound name

1-[(3R)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)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]+	475.27038	220.3
[M+Na]+	497.25232	222.2
[M-H]-	473.25582	227.9
[M+NH4]+	492.29692	225.1
[M+K]+	513.22626	222.1
[M+H-H2O]+	457.26036	208.7
[M+HCOO]-	519.26130	233.3
[M+CH3COO]-	533.27695	244.0
[M+Na-2H]-	495.23777	217.3
[M]+	474.26255	214.6
[M]-	474.26365	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.27038

220.3

[M+Na]+

497.25232

222.2

[M-H]-

473.25582

227.9

[M+NH4]+

492.29692

225.1

[M+K]+

513.22626

222.1

[M+H-H2O]+

457.26036

208.7

[M+HCOO]-

519.26130

233.3

[M+CH3COO]-

533.27695

244.0

[M+Na-2H]-

495.23777

217.3

[M]+

474.26255

214.6

[M]-

474.26365

214.6

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

Fr-208419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe