CID 3071156

1-alpha-h,5-alpha-h-tropan-2-alpha-ol, (benzyloxy)diphenylacetate (ester), (+)-

Structural Information

Molecular Formula
C29H31NO3
SMILES
CN1[C@H]2CC[C@@H]1[C@H](CC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C29H31NO3/c1-30-25-17-19-26(30)27(20-18-25)33-28(31)29(23-13-7-3-8-14-23,24-15-9-4-10-16-24)32-21-22-11-5-2-6-12-22/h2-16,25-27H,17-21H2,1H3/t25-,26+,27-/m0/s1
InChIKey
UISHZKFSEYIUGH-VJGNERBWSA-N
Compound name
[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-phenylmethoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.2304 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.23768 209.6
[M+Na]+ 464.21962 211.0
[M-H]- 440.22312 218.3
[M+NH4]+ 459.26422 218.9
[M+K]+ 480.19356 205.3
[M+H-H2O]+ 424.22766 198.2
[M+HCOO]- 486.22860 222.4
[M+CH3COO]- 500.24425 216.0
[M+Na-2H]- 462.20507 209.6
[M]+ 441.22985 207.2
[M]- 441.23095 207.2
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

No patent data available for this compound.