Benzilato di 3-pirrolidinometil-2-bornanolo cloridrato [italian] (C29H37NO3)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC1(C(C2CN3CCCC3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C)C

InChI

InChI=1S/C29H37NO3/c1-27(2)24-16-17-28(27,3)25(23(24)20-30-18-10-11-19-30)33-26(31)29(32,21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,23-25,32H,10-11,16-20H2,1-3H3

InChIKey

LYRMHCVLSRCTEP-UHFFFAOYSA-N

Compound name

[1,7,7-trimethyl-3-(pyrrolidin-1-ylmethyl)-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]+	448.284616	213.7
[M+Na]+	470.266558	216.9
[M-H]-	446.270064	222.9
[M+NH4]+	465.311163	230.7
[M+K]+	486.240498	211.5
[M+H-H2O]+	430.274600	206.5
[M+HCOO]-	492.275541	225.8
[M+CH3COO]-	506.291191	221.1
[M+Na-2H]-	468.252006	209.0
[M]+	447.27679142	211.9
[M]-	447.27788858	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.284616

213.7

[M+Na]+

470.266558

216.9

[M-H]-

446.270064

222.9

[M+NH4]+

465.311163

230.7

[M+K]+

486.240498

211.5

[M+H-H2O]+

430.274600

206.5

[M+HCOO]-

492.275541

225.8

[M+CH3COO]-

506.291191

221.1

[M+Na-2H]-

468.252006

209.0

[M]+

447.27679142

211.9

[M]-

447.27788858

211.9

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

Benzilato di 3-pirrolidinometil-2-bornanolo cloridrato [italian]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe