CID 1138166

1-alpha-h,5-alpha-h-tropan-3-beta-ol, benzilate (ester)

Structural Information

Molecular Formula
C22H25NO3
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H25NO3/c1-23-18-12-13-19(23)15-20(14-18)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?
InChIKey
XXVZGWNHSCGMCT-YOFSQIOKSA-N
Compound name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

74
Patents

351.18344 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe