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 187.6
[M+Na]+ 372.16039 190.9
[M-H]- 348.16389 193.6
[M+NH4]+ 367.20499 205.9
[M+K]+ 388.13433 188.3
[M+H-H2O]+ 332.16843 183.4
[M+HCOO]- 394.16937 196.2
[M+CH3COO]- 408.18502 196.3
[M+Na-2H]- 370.14584 182.0
[M]+ 349.17062 186.0
[M]- 349.17172 186.0
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.