N-methyltropanyl benzilate (C22H25NO3)

Structural Information

Molecular Formula

SMILES

CN1[C@H]2CC[C@@H]1[C@@H](CC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

InChI

InChI=1S/C22H25NO3/c1-23-18-12-14-19(23)20(15-13-18)26-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,25H,12-15H2,1H3/t18-,19+,20+/m0/s1

InChIKey

LSJGAYNIIMEDLR-XUVXKRRUSA-N

Compound name

[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 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]+	352.190716	185.1
[M+Na]+	374.172658	188.4
[M-H]-	350.176164	190.4
[M+NH4]+	369.217263	198.5
[M+K]+	390.146598	183.6
[M+H-H2O]+	334.180700	176.6
[M+HCOO]-	396.181641	197.9
[M+CH3COO]-	410.197291	210.4
[M+Na-2H]-	372.158106	186.6
[M]+	351.18289142	181.8
[M]-	351.18398858	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.190716

185.1

[M+Na]+

374.172658

188.4

[M-H]-

350.176164

190.4

[M+NH4]+

369.217263

198.5

[M+K]+

390.146598

183.6

[M+H-H2O]+

334.180700

176.6

[M+HCOO]-

396.181641

197.9

[M+CH3COO]-

410.197291

210.4

[M+Na-2H]-

372.158106

186.6

[M]+

351.18289142

181.8

[M]-

351.18398858

181.8

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

N-methyltropanyl benzilate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe