PubChemLite - Chembl40872 (C31H40N4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1CCCCC1)N2C=CC=C(C2=O)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C31H40N4O7/c1-2-41-28(37)18-16-24(15-17-27(32)36)33-29(38)26(20-22-10-5-3-6-11-22)35-19-9-14-25(30(35)39)34-31(40)42-21-23-12-7-4-8-13-23/h4,7-9,12-14,16,18-19,22,24,26H,2-3,5-6,10-11,15,17,20-21H2,1H3,(H2,32,36)(H,33,38)(H,34,40)/b18-16+/t24-,26-/m0/s1

InChIKey

CFZGSSOHBJPZAD-HXAJWNEWSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-3-cyclohexyl-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyridin-1-yl]propanoyl]amino]-7-oxohept-2-enoate

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]+	581.29698	237.0
[M+Na]+	603.27892	232.1
[M-H]-	579.28242	241.5
[M+NH4]+	598.32352	235.6
[M+K]+	619.25286	230.4
[M+H-H2O]+	563.28696	224.6
[M+HCOO]-	625.28790	250.1
[M+CH3COO]-	639.30355	262.3
[M+Na-2H]-	601.26437	230.2
[M]+	580.28915	234.8
[M]-	580.29025	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.29698

237.0

[M+Na]+

603.27892

232.1

[M-H]-

579.28242

241.5

[M+NH4]+

598.32352

235.6

[M+K]+

619.25286

230.4

[M+H-H2O]+

563.28696

224.6

[M+HCOO]-

625.28790

250.1

[M+CH3COO]-

639.30355

262.3

[M+Na-2H]-

601.26437

230.2

[M]+

580.28915

234.8

[M]-

580.29025

234.8

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

Chembl40872

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe