CID 71595193

4-[(2s,3s,5s)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2s,3s,5r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1-methyl-quinolin-2-one

Structural Information

Molecular Formula
C22H29NO11
SMILES
CC1[C@@H](C([C@@H]([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)CO)OC3=CC(=O)N(C4=CC=CC=C43)C)O)O)O
InChI
InChI=1S/C22H29NO11/c1-9-15(26)17(28)19(30)21(31-9)34-20-18(29)16(27)13(8-24)33-22(20)32-12-7-14(25)23(2)11-6-4-3-5-10(11)12/h3-7,9,13,15-22,24,26-30H,8H2,1-2H3/t9?,13?,15-,16+,17?,18?,19-,20-,21-,22+/m0/s1
InChIKey
ASAXLUXKTGJUKN-QLPGFYFRSA-N
Compound name
4-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-methylquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

483.17407 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.18135 213.6
[M+Na]+ 506.16329 218.0
[M-H]- 482.16679 216.7
[M+NH4]+ 501.20789 214.0
[M+K]+ 522.13723 218.6
[M+H-H2O]+ 466.17133 203.8
[M+HCOO]- 528.17227 216.5
[M+CH3COO]- 542.18792 233.8
[M+Na-2H]- 504.14874 209.8
[M]+ 483.17352 214.3
[M]- 483.17462 214.3
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.