PubChemLite - Chembl353573 (C22H31N3O5)

Structural Information

Molecular Formula

SMILES

CCCC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)N(CCC)CCC2=CC=CC=C2)C(=O)O)N

InChI

InChI=1S/C22H31N3O5/c1-3-8-18(26)24-19-16(23)14-17(22(28)29)30-20(19)21(27)25(12-4-2)13-11-15-9-6-5-7-10-15/h5-7,9-10,14,16,19-20H,3-4,8,11-13,23H2,1-2H3,(H,24,26)(H,28,29)/t16-,19+,20+/m0/s1

InChIKey

JFCFUGPGBPMRPY-PWIZWCRZSA-N

Compound name

(2R,3R,4S)-4-amino-3-(butanoylamino)-2-[2-phenylethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

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]+	418.23366	205.3
[M+Na]+	440.21560	205.8
[M-H]-	416.21910	210.7
[M+NH4]+	435.26020	212.3
[M+K]+	456.18954	205.1
[M+H-H2O]+	400.22364	195.4
[M+HCOO]-	462.22458	223.0
[M+CH3COO]-	476.24023	236.2
[M+Na-2H]-	438.20105	201.5
[M]+	417.22583	205.3
[M]-	417.22693	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.23366

205.3

[M+Na]+

440.21560

205.8

[M-H]-

416.21910

210.7

[M+NH4]+

435.26020

212.3

[M+K]+

456.18954

205.1

[M+H-H2O]+

400.22364

195.4

[M+HCOO]-

462.22458

223.0

[M+CH3COO]-

476.24023

236.2

[M+Na-2H]-

438.20105

201.5

[M]+

417.22583

205.3

[M]-

417.22693

205.3

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

Chembl353573

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe