PubChemLite - 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]+	352.19072	185.1
[M+Na]+	374.17266	188.4
[M-H]-	350.17616	190.4
[M+NH4]+	369.21726	198.5
[M+K]+	390.14660	183.6
[M+H-H2O]+	334.18070	176.6
[M+HCOO]-	396.18164	197.9
[M+CH3COO]-	410.19729	210.4
[M+Na-2H]-	372.15811	186.6
[M]+	351.18289	181.8
[M]-	351.18399	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.19072

185.1

[M+Na]+

374.17266

188.4

[M-H]-

350.17616

190.4

[M+NH4]+

369.21726

198.5

[M+K]+

390.14660

183.6

[M+H-H2O]+

334.18070

176.6

[M+HCOO]-

396.18164

197.9

[M+CH3COO]-

410.19729

210.4

[M+Na-2H]-

372.15811

186.6

[M]+

351.18289

181.8

[M]-

351.18399

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