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
[(1S,2S,4R,5R)-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]+ 409.101206 161.5
[M+Na]+ 431.083148 168.6
[M-H]- 407.086654 169.1
[M+NH4]+ 426.127753 168.3
[M+K]+ 447.057088 164.4
[M+H-H2O]+ 391.091190 164.9
[M+HCOO]- 453.092131 162.2
[M+CH3COO]- 467.107781 169.6
[M+Na-2H]- 429.068596 165.5
[M]+ 408.09338142 170.7
[M]- 408.09447858 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.