PubChemLite - Hoe 065 (C31H48N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC

InChI

InChI=1S/C31H48N2O5/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24/h10-12,15-16,23,25-28,32H,4-9,13-14,17-22H2,1-3H3/t23-,25-,26-,27-,28-/m0/s1

InChIKey

IKDBKPNTDSFTKO-BLVAWXTGSA-N

Compound name

octyl (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate

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]+	529.36358	239.0
[M+Na]+	551.34552	235.5
[M-H]-	527.34902	242.1
[M+NH4]+	546.39012	246.4
[M+K]+	567.31946	232.6
[M+H-H2O]+	511.35356	229.9
[M+HCOO]-	573.35450	250.6
[M+CH3COO]-	587.37015	250.4
[M+Na-2H]-	549.33097	227.5
[M]+	528.35575	242.1
[M]-	528.35685	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.36358

239.0

[M+Na]+

551.34552

235.5

[M-H]-

527.34902

242.1

[M+NH4]+

546.39012

246.4

[M+K]+

567.31946

232.6

[M+H-H2O]+

511.35356

229.9

[M+HCOO]-

573.35450

250.6

[M+CH3COO]-

587.37015

250.4

[M+Na-2H]-

549.33097

227.5

[M]+

528.35575

242.1

[M]-

528.35685

242.1

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

Hoe 065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe