CID 122197264

Chembl3706468

Structural Information

Molecular Formula
C19H24NO6S2
SMILES
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC(C(S5)O)O)O)C
InChI
InChI=1S/C19H24NO6S2/c1-20(2)10-6-9(7-11(20)16-15(10)26-16)25-18(23)19(24,13-4-3-5-27-13)14-8-12(21)17(22)28-14/h3-5,8-12,15-17,21-22,24H,6-7H2,1-2H3/q+1/t9?,10-,11+,12?,15-,16+,17?,19?
InChIKey
YSJRUJHYRCNLIQ-NEJIIXPESA-N
Compound name
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-(2,3-dihydroxy-2,3-dihydrothiophen-5-yl)-2-hydroxy-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.1045 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.11178 173.0
[M+Na]+ 449.09372 180.3
[M-H]- 425.09722 178.6
[M+NH4]+ 444.13832 184.6
[M+K]+ 465.06766 172.5
[M+H-H2O]+ 409.10176 176.9
[M+HCOO]- 471.10270 174.0
[M+CH3COO]- 485.11835 210.4
[M+Na-2H]- 447.07917 176.8
[M]+ 426.10395 179.2
[M]- 426.10505 179.2
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.