PubChemLite - 10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone (C34H41ClN2O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCCC(=O)O1)CC2=CC(=C(C=C2)OC)Cl)C(C)C3C(O3)C4=CC=CC=C4

InChI

InChI=1S/C34H41ClN2O8/c1-20(2)17-28-34(41)44-26(21(3)31-32(45-31)23-9-6-5-7-10-23)11-8-12-29(38)37-25(33(40)36-16-15-30(39)43-28)19-22-13-14-27(42-4)24(35)18-22/h5-10,12-14,18,20-21,25-26,28,31-32H,11,15-17,19H2,1-4H3,(H,36,40)(H,37,38)

InChIKey

ATKRDMWWPRZLSY-UHFFFAOYSA-N

Compound name

10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

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]+	641.26238	241.2
[M+Na]+	663.24432	245.0
[M-H]-	639.24782	249.0
[M+NH4]+	658.28892	228.2
[M+K]+	679.21826	244.0
[M+H-H2O]+	623.25236	235.6
[M+HCOO]-	685.25330	240.9
[M+CH3COO]-	699.26895	258.1
[M+Na-2H]-	661.22977	232.0
[M]+	640.25455	242.9
[M]-	640.25565	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.26238

241.2

[M+Na]+

663.24432

245.0

[M-H]-

639.24782

249.0

[M+NH4]+

658.28892

228.2

[M+K]+

679.21826

244.0

[M+H-H2O]+

623.25236

235.6

[M+HCOO]-

685.25330

240.9

[M+CH3COO]-

699.26895

258.1

[M+Na-2H]-

661.22977

232.0

[M]+

640.25455

242.9

[M]-

640.25565

242.9

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

10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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