CID 3049104

64471-32-5

Structural Information

Molecular Formula
C19H27NO3S
SMILES
CN1[C@H]2CC[C@H]1[C@@H](CC2)OC(=O)[C@](C3CCCC3)(C4=CC=CS4)O
InChI
InChI=1S/C19H27NO3S/c1-20-14-8-10-15(20)16(11-9-14)23-18(21)19(22,13-5-2-3-6-13)17-7-4-12-24-17/h4,7,12-16,22H,2-3,5-6,8-11H2,1H3/t14-,15-,16+,19-/m0/s1
InChIKey
CVJANHUQCGTAOX-GGXPGOJBSA-N
Compound name
[(1S,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.17117 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17845 181.5
[M+Na]+ 372.16039 187.0
[M+NH4]+ 367.20499 189.5
[M+K]+ 388.13433 186.0
[M-H]- 348.16389 183.0
[M+Na-2H]- 370.14584 182.3
[M]+ 349.17062 182.8
[M]- 349.17172 182.8
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

No patent data available for this compound.