PubChemLite - A-192621 (C33H38N2O6)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)[C@H]2[C@@H]([C@H](CN2CC(=O)NC3=C(C=CC=C3CC)CC)C4=CC5=C(C=C4)OCO5)C(=O)O

InChI

InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1

InChIKey

LQEHCKYYIXQEBM-FUKIBTTHSA-N

Compound name

(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethylanilino)-2-oxoethyl]-2-(4-propoxyphenyl)pyrrolidine-3-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]+	559.28028	239.2
[M+Na]+	581.26222	241.5
[M-H]-	557.26572	251.2
[M+NH4]+	576.30682	242.4
[M+K]+	597.23616	238.9
[M+H-H2O]+	541.27026	229.8
[M+HCOO]-	603.27120	252.0
[M+CH3COO]-	617.28685	255.5
[M+Na-2H]-	579.24767	231.2
[M]+	558.27245	243.3
[M]-	558.27355	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.28028

239.2

[M+Na]+

581.26222

241.5

[M-H]-

557.26572

251.2

[M+NH4]+

576.30682

242.4

[M+K]+

597.23616

238.9

[M+H-H2O]+

541.27026

229.8

[M+HCOO]-

603.27120

252.0

[M+CH3COO]-

617.28685

255.5

[M+Na-2H]-

579.24767

231.2

[M]+

558.27245

243.3

[M]-

558.27355

243.3

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

A-192621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe