PubChemLite - Chembl196978 (C27H33N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)CNC(=O)C(CC1=CC=CC=C1)N2C(CC2=O)C(=O)NC(CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C27H33N3O5/c1-18(2)17-28-25(32)22(15-20-12-8-5-9-13-20)30-23(16-24(30)31)26(33)29-21(27(34)35-3)14-19-10-6-4-7-11-19/h4-13,18,21-23H,14-17H2,1-3H3,(H,28,32)(H,29,33)

InChIKey

AEZZCFDDKMKSKI-UHFFFAOYSA-N

Compound name

methyl 2-[[1-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate

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]+	480.24931	225.7
[M+Na]+	502.23125	222.4
[M-H]-	478.23475	231.2
[M+NH4]+	497.27585	223.1
[M+K]+	518.20519	224.3
[M+H-H2O]+	462.23929	207.6
[M+HCOO]-	524.24023	239.4
[M+CH3COO]-	538.25588	246.1
[M+Na-2H]-	500.21670	218.4
[M]+	479.24148	234.3
[M]-	479.24258	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.24931

225.7

[M+Na]+

502.23125

222.4

[M-H]-

478.23475

231.2

[M+NH4]+

497.27585

223.1

[M+K]+

518.20519

224.3

[M+H-H2O]+

462.23929

207.6

[M+HCOO]-

524.24023

239.4

[M+CH3COO]-

538.25588

246.1

[M+Na-2H]-

500.21670

218.4

[M]+

479.24148

234.3

[M]-

479.24258

234.3

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

Chembl196978

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe