CID 3049096

(+)-2-alpha-tropan-2-ol, (-)-2-cyclohexyl-2-(2-thienyl)glycolate

Structural Information

Molecular Formula
C20H29NO3S
SMILES
CN1[C@H]2CC[C@@H]1[C@H](CC2)OC(=O)[C@](C3CCCCC3)(C4=CC=CS4)O
InChI
InChI=1S/C20H29NO3S/c1-21-15-9-11-16(21)17(12-10-15)24-19(22)20(23,18-8-5-13-25-18)14-6-3-2-4-7-14/h5,8,13-17,23H,2-4,6-7,9-12H2,1H3/t15-,16+,17-,20-/m0/s1
InChIKey
WSRVGFQYBQVAJN-CLWJZODNSA-N
Compound name
[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.18683 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.19411 189.1
[M+Na]+ 386.17605 190.8
[M-H]- 362.17955 193.9
[M+NH4]+ 381.22065 204.8
[M+K]+ 402.14999 187.4
[M+H-H2O]+ 346.18409 183.5
[M+HCOO]- 408.18503 194.9
[M+CH3COO]- 422.20068 196.5
[M+Na-2H]- 384.16150 184.7
[M]+ 363.18628 185.2
[M]- 363.18738 185.2
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.