PubChemLite - Daglutril (C31H38N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)CC2(CCCC2)C(=O)N[C@H]3CCC4=CC=CC=C4N(C3=O)CC(=O)O

InChI

InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1

InChIKey

XMQODGUTLZXUGZ-RPBOFIJWSA-N

Compound name

2-[(3S)-3-[[1-[(2R)-2-ethoxycarbonyl-4-phenylbutyl]cyclopentanecarbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic 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]+	535.28028	230.0
[M+Na]+	557.26222	228.2
[M-H]-	533.26572	236.7
[M+NH4]+	552.30682	235.7
[M+K]+	573.23616	228.9
[M+H-H2O]+	517.27026	220.9
[M+HCOO]-	579.27120	240.4
[M+CH3COO]-	593.28685	245.3
[M+Na-2H]-	555.24767	223.9
[M]+	534.27245	225.7
[M]-	534.27355	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.28028

230.0

[M+Na]+

557.26222

228.2

[M-H]-

533.26572

236.7

[M+NH4]+

552.30682

235.7

[M+K]+

573.23616

228.9

[M+H-H2O]+

517.27026

220.9

[M+HCOO]-

579.27120

240.4

[M+CH3COO]-

593.28685

245.3

[M+Na-2H]-

555.24767

223.9

[M]+

534.27245

225.7

[M]-

534.27355

225.7

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

Daglutril

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe