CID 122197268

Chembl3706479

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)(C56C(O5)C=CS6)O)C
InChI
InChI=1S/C19H22NO5S2/c1-20(2)11-8-10(9-12(20)16-15(11)24-16)23-17(21)18(22,14-4-3-6-26-14)19-13(25-19)5-7-27-19/h3-7,10-13,15-16,22H,8-9H2,1-2H3/q+1/t10?,11-,12+,13?,15-,16+,18?,19?
InChIKey
BECIZFBLXAODNP-VZCNJYFWSA-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-1-yl)-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.09393 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.10121 161.2
[M+Na]+ 431.08315 168.2
[M-H]- 407.08665 168.5
[M+NH4]+ 426.12775 169.2
[M+K]+ 447.05709 165.5
[M+H-H2O]+ 391.09119 165.2
[M+HCOO]- 453.09213 161.3
[M+CH3COO]- 467.10778 169.4
[M+Na-2H]- 429.06860 167.0
[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.