CID 68667

9-azabicyclo[3.3.1]nonane, 2-thiopheneacetic acid deriv.

Structural Information

Molecular Formula
C21H27NO3S2
SMILES
CC1(CC[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C
InChI
InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16-/m1/s1
InChIKey
AMHPTVWBZSYFSS-BZUAXINKSA-N
Compound name
[(1R,3R,5R)-6,6,9-trimethyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

744
Patents

405.14325 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15053 196.5
[M+Na]+ 428.13247 203.0
[M-H]- 404.13597 202.4
[M+NH4]+ 423.17707 213.5
[M+K]+ 444.10641 198.5
[M+H-H2O]+ 388.14051 192.4
[M+HCOO]- 450.14145 201.4
[M+CH3COO]- 464.15710 205.1
[M+Na-2H]- 426.11792 195.0
[M]+ 405.14270 199.7
[M]- 405.14380 199.7
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.