CID 508375

(2r,3r,4s,5s,6r)-5-[(2r,3r,4s,6r)-5-[(2r,3r,4r,5s,6s)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1s,4r,5r,6s)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-2,3,4-triol

Structural Information

Molecular Formula
C25H43NO19
SMILES
C1=C([C@H]([C@H]([C@H]([C@H]1N[C@@H]2[C@H](O[C@@H]([C@@H]([C@@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@@H]4O)O)O)CO)CO)CO)O)O)O)CO
InChI
InChI=1S/C25H43NO19/c27-2-6-1-7(13(32)15(34)12(6)31)26-11-8(3-28)42-24(19(38)14(11)33)45-22-10(5-30)43-25(20(39)17(22)36)44-21-9(4-29)41-23(40)18(37)16(21)35/h1,7-40H,2-5H2/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16-,17-,18+,19+,20+,21+,22?,23+,24+,25+/m0/s1
InChIKey
ILBCZTCSQXPTTI-RZPXIRCYSA-N
Compound name
(2R,3R,4S,5S,6R)-5-[(2R,3R,4S,6R)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1S,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.2429 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.25018 235.6
[M+Na]+ 684.23212 235.1
[M-H]- 660.23562 228.1
[M+NH4]+ 679.27672 234.8
[M+K]+ 700.20606 237.2
[M+H-H2O]+ 644.24016 230.7
[M+HCOO]- 706.24110 236.7
[M+CH3COO]- 720.25675 240.8
[M+Na-2H]- 682.21757 263.2
[M]+ 661.24235 233.0
[M]- 661.24345 233.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.