PubChemLite - Nsc629413 (C35H41NO6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C12CN(CC(C1=O)(C(OC2C3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC)C56CC7CC(C5)CC(C7)C6

InChI

InChI=1S/C35H41NO6/c1-3-40-31(38)34-21-36(33-18-23-15-24(19-33)17-25(16-23)20-33)22-35(30(34)37,32(39)41-4-2)29(27-13-9-6-10-14-27)42-28(34)26-11-7-5-8-12-26/h5-14,23-25,28-29H,3-4,15-22H2,1-2H3

InChIKey

JKJUPHVYTNXPOR-UHFFFAOYSA-N

Compound name

diethyl 7-(1-adamantyl)-9-oxo-2,4-diphenyl-3-oxa-7-azabicyclo[3.3.1]nonane-1,5-dicarboxylate

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]+	572.30068	223.6
[M+Na]+	594.28262	219.7
[M-H]-	570.28612	222.4
[M+NH4]+	589.32722	233.7
[M+K]+	610.25656	217.0
[M+H-H2O]+	554.29066	204.7
[M+HCOO]-	616.29160	215.2
[M+CH3COO]-	630.30725	223.4
[M+Na-2H]-	592.26807	226.2
[M]+	571.29285	222.4
[M]-	571.29395	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.30068

223.6

[M+Na]+

594.28262

219.7

[M-H]-

570.28612

222.4

[M+NH4]+

589.32722

233.7

[M+K]+

610.25656

217.0

[M+H-H2O]+

554.29066

204.7

[M+HCOO]-

616.29160

215.2

[M+CH3COO]-

630.30725

223.4

[M+Na-2H]-

592.26807

226.2

[M]+

571.29285

222.4

[M]-

571.29395

222.4

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

Nsc629413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe