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 204.8
[M+Na]+ 499.16869 207.6
[M-H]- 475.17219 206.8
[M+NH4]+ 494.21329 210.8
[M+K]+ 515.14263 205.9
[M+H-H2O]+ 459.17673 198.9
[M+HCOO]- 521.17767 207.9
[M+CH3COO]- 535.19332 229.7
[M+Na-2H]- 497.15414 199.1
[M]+ 476.17892 203.7
[M]- 476.18002 203.7
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.