CID 3049090

Brn 1504993

Structural Information

Molecular Formula
C20H23NO3S
SMILES
CN1[C@H]2CC[C@@H]1[C@H](CC2)OC(=O)[C@](C3=CC=CC=C3)(C4=CC=CS4)O
InChI
InChI=1S/C20H23NO3S/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/h2-8,13,15-17,23H,9-12H2,1H3/t15-,16+,17-,20-/m0/s1
InChIKey
XGVQNYKSWMAKQT-CLWJZODNSA-N
Compound name
[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.13986 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14714 186.3
[M+Na]+ 380.12908 191.1
[M-H]- 356.13258 192.5
[M+NH4]+ 375.17368 202.5
[M+K]+ 396.10302 187.2
[M+H-H2O]+ 340.13712 180.5
[M+HCOO]- 402.13806 196.4
[M+CH3COO]- 416.15371 195.4
[M+Na-2H]- 378.11453 184.5
[M]+ 357.13931 186.6
[M]- 357.14041 186.6
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.