PubChemLite - Chembl56067 (C29H38N2O7)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)COC(=O)N(CC2=CC=CC=C2)CC(CN(CC3=CC=CC=C3)C(=O)OCC4CCCO4)O

InChI

InChI=1S/C29H38N2O7/c32-25(19-30(17-23-9-3-1-4-10-23)28(33)37-21-26-13-7-15-35-26)20-31(18-24-11-5-2-6-12-24)29(34)38-22-27-14-8-16-36-27/h1-6,9-12,25-27,32H,7-8,13-22H2

InChIKey

JWKMHUYNEUJRBK-UHFFFAOYSA-N

Compound name

oxolan-2-ylmethyl N-benzyl-N-[3-[benzyl(oxolan-2-ylmethoxycarbonyl)amino]-2-hydroxypropyl]carbamate

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]+	527.27518	227.1
[M+Na]+	549.25712	221.9
[M-H]-	525.26062	239.5
[M+NH4]+	544.30172	231.0
[M+K]+	565.23106	224.5
[M+H-H2O]+	509.26516	217.4
[M+HCOO]-	571.26610	243.0
[M+CH3COO]-	585.28175	246.9
[M+Na-2H]-	547.24257	221.2
[M]+	526.26735	228.6
[M]-	526.26845	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.27518

227.1

[M+Na]+

549.25712

221.9

[M-H]-

525.26062

239.5

[M+NH4]+

544.30172

231.0

[M+K]+

565.23106

224.5

[M+H-H2O]+

509.26516

217.4

[M+HCOO]-

571.26610

243.0

[M+CH3COO]-

585.28175

246.9

[M+Na-2H]-

547.24257

221.2

[M]+

526.26735

228.6

[M]-

526.26845

228.6

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

Chembl56067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe