PubChemLite - Brn 0590846 (C30H40N2O3)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC1(C(C2CN3CCN(CC3)C)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C)C

InChI

InChI=1S/C30H40N2O3/c1-28(2)25-15-16-29(28,3)26(24(25)21-32-19-17-31(4)18-20-32)35-27(33)30(34,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-14,24-26,34H,15-21H2,1-4H3

InChIKey

ZUWBTHWPNHBWAU-UHFFFAOYSA-N

Compound name

[1,7,7-trimethyl-3-[(4-methylpiperazin-1-yl)methyl]-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-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]+	477.31118	220.8
[M+Na]+	499.29312	223.4
[M-H]-	475.29662	227.8
[M+NH4]+	494.33772	233.5
[M+K]+	515.26706	217.9
[M+H-H2O]+	459.30116	211.1
[M+HCOO]-	521.30210	228.8
[M+CH3COO]-	535.31775	226.5
[M+Na-2H]-	497.27857	216.6
[M]+	476.30335	217.7
[M]-	476.30445	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.31118

220.8

[M+Na]+

499.29312

223.4

[M-H]-

475.29662

227.8

[M+NH4]+

494.33772

233.5

[M+K]+

515.26706

217.9

[M+H-H2O]+

459.30116

211.1

[M+HCOO]-

521.30210

228.8

[M+CH3COO]-

535.31775

226.5

[M+Na-2H]-

497.27857

216.6

[M]+

476.30335

217.7

[M]-

476.30445

217.7

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

Brn 0590846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe