CID 122197263

Chembl3706467

Structural Information

Molecular Formula
C19H22NO5S2
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC6C(O6)S5)O)C
InChI
InChI=1S/C19H22NO5S2/c1-20(2)10-6-9(7-11(20)16-15(10)25-16)23-18(21)19(22,13-4-3-5-26-13)14-8-12-17(24-12)27-14/h3-5,8-12,15-17,22H,6-7H2,1-2H3/q+1/t9?,10-,11+,12?,15-,16+,17?,19?
InChIKey
YEAMHTXDSGCXQR-NEJIIXPESA-N
Compound name
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(6-oxa-2-thiabicyclo[3.1.0]hex-3-en-3-yl)-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.09393 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10121 161.5
[M+Na]+ 431.08315 168.6
[M-H]- 407.08665 169.1
[M+NH4]+ 426.12775 168.3
[M+K]+ 447.05709 164.4
[M+H-H2O]+ 391.09119 164.9
[M+HCOO]- 453.09213 162.2
[M+CH3COO]- 467.10778 169.6
[M+Na-2H]- 429.06860 165.5
[M]+ 408.09338 170.7
[M]- 408.09448 170.7
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.