PubChemLite - Brn 2794102 (C33H48N2O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN(CC)CC1C2CCC(C1OC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)(C2(C)C)C

InChI

InChI=1S/C33H48N2O2/c1-7-34(8-2)22-23-35(9-3)24-27-28-20-21-33(6,32(28,4)5)30(27)37-31(36)29(25-16-12-10-13-17-25)26-18-14-11-15-19-26/h10-19,27-30H,7-9,20-24H2,1-6H3

InChIKey

OCJADZHGQNQVFF-UHFFFAOYSA-N

Compound name

[3-[[2-(diethylamino)ethyl-ethylamino]methyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2-diphenylacetate

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]+	505.37886	232.9
[M+Na]+	527.36080	233.3
[M-H]-	503.36430	242.5
[M+NH4]+	522.40540	248.6
[M+K]+	543.33474	229.8
[M+H-H2O]+	487.36884	224.2
[M+HCOO]-	549.36978	250.1
[M+CH3COO]-	563.38543	256.2
[M+Na-2H]-	525.34625	226.6
[M]+	504.37103	237.3
[M]-	504.37213	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.37886

232.9

[M+Na]+

527.36080

233.3

[M-H]-

503.36430

242.5

[M+NH4]+

522.40540

248.6

[M+K]+

543.33474

229.8

[M+H-H2O]+

487.36884

224.2

[M+HCOO]-

549.36978

250.1

[M+CH3COO]-

563.38543

256.2

[M+Na-2H]-

525.34625

226.6

[M]+

504.37103

237.3

[M]-

504.37213

237.3

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

Brn 2794102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe