CID 101631776

(2s,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[3-[[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-1h-indol-5-yl]oxy]oxane-2-carboxylic acid

Structural Information

Molecular Formula
C23H28N2O9
SMILES
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=C3C=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C23H28N2O9/c1-25-10-2-3-11(25)7-13(6-10)32-22(31)15-9-24-16-5-4-12(8-14(15)16)33-23-19(28)17(26)18(27)20(34-23)21(29)30/h4-5,8-11,13,17-20,23-24,26-28H,2-3,6-7H2,1H3,(H,29,30)/t10-,11+,13?,17-,18-,19+,20-,23+/m0/s1
InChIKey
SYKGAZPDAMKQBB-AIGTVVDPSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[3-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxycarbonyl]-1H-indol-5-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

476.17947 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.18675 208.3
[M+Na]+ 499.16869 214.4
[M+NH4]+ 494.21329 210.7
[M+K]+ 515.14263 217.8
[M-H]- 475.17219 208.0
[M+Na-2H]- 497.15414 203.7
[M]+ 476.17892 208.3
[M]- 476.18002 208.3
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.