PubChemLite - Chembl19911 (C33H43N3O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)CC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C33H43N3O7/c1-4-42-31(39)18-16-27(15-17-30(34)38)35-32(40)26(20-24-11-7-5-8-12-24)21-29(37)28(19-23(2)3)36-33(41)43-22-25-13-9-6-10-14-25/h5-14,16,18,23,26-28H,4,15,17,19-22H2,1-3H3,(H2,34,38)(H,35,40)(H,36,41)/b18-16+/t26-,27+,28+/m1/s1

InChIKey

DEZMRGBGTCKGOY-AKBJHRGISA-N

Compound name

ethyl (E,4S)-7-amino-4-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(phenylmethoxycarbonylamino)octanoyl]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]+	594.31738	249.0
[M+Na]+	616.29932	242.9
[M-H]-	592.30282	251.5
[M+NH4]+	611.34392	233.7
[M+K]+	632.27326	242.5
[M+H-H2O]+	576.30736	237.7
[M+HCOO]-	638.30830	219.3
[M+CH3COO]-	652.32395	267.0
[M+Na-2H]-	614.28477	238.4
[M]+	593.30955	251.1
[M]-	593.31065	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.31738

249.0

[M+Na]+

616.29932

242.9

[M-H]-

592.30282

251.5

[M+NH4]+

611.34392

233.7

[M+K]+

632.27326

242.5

[M+H-H2O]+

576.30736

237.7

[M+HCOO]-

638.30830

219.3

[M+CH3COO]-

652.32395

267.0

[M+Na-2H]-

614.28477

238.4

[M]+

593.30955

251.1

[M]-

593.31065

251.1

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

Chembl19911

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe