PubChemLite - Chembl289094 (C32H36N4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC(=C(C2=O)NC(=O)OCC3=CC=CC=C3)C

InChI

InChI=1S/C32H36N4O7/c1-3-42-28(38)17-15-25(14-16-27(33)37)34-30(39)26(20-23-10-6-4-7-11-23)36-19-18-22(2)29(31(36)40)35-32(41)43-21-24-12-8-5-9-13-24/h4-13,15,17-19,25-26H,3,14,16,20-21H2,1-2H3,(H2,33,37)(H,34,39)(H,35,41)/b17-15+/t25-,26-/m0/s1

InChIKey

KOICURWZICPWHT-UMJAWYJHSA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2S)-2-[4-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]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]+	589.26568	242.0
[M+Na]+	611.24762	240.2
[M-H]-	587.25112	248.1
[M+NH4]+	606.29222	240.7
[M+K]+	627.22156	238.1
[M+H-H2O]+	571.25566	229.1
[M+HCOO]-	633.25660	258.8
[M+CH3COO]-	647.27225	265.1
[M+Na-2H]-	609.23307	236.4
[M]+	588.25785	244.5
[M]-	588.25895	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.26568

242.0

[M+Na]+

611.24762

240.2

[M-H]-

587.25112

248.1

[M+NH4]+

606.29222

240.7

[M+K]+

627.22156

238.1

[M+H-H2O]+

571.25566

229.1

[M+HCOO]-

633.25660

258.8

[M+CH3COO]-

647.27225

265.1

[M+Na-2H]-

609.23307

236.4

[M]+

588.25785

244.5

[M]-

588.25895

244.5

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

Chembl289094

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe