CID 643986

126151-66-4

Structural Information

Molecular Formula
C23H40N2O18
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)CO)O)O
InChI
InChI=1S/C23H40N2O18/c1-7(30)25-13-9(31)2-23(22(38)39,42-19(13)15(35)10(32)4-27)43-20-16(36)12(6-29)40-21(17(20)37)41-18(11(33)5-28)14(34)8(24)3-26/h3,8-21,27-29,31-37H,2,4-6,24H2,1H3,(H,25,30)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1
InChIKey
MKNNYTWMAUAKMA-FHHHURIISA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-amino-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

541
Patents

632.2276 Da
Monoisotopic Mass

-10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.23488 229.7
[M+Na]+ 655.21682 231.5
[M+NH4]+ 650.26142 231.9
[M+K]+ 671.19076 232.4
[M-H]- 631.22032 224.6
[M+Na-2H]- 653.20227 251.9
[M]+ 632.22705 229.9
[M]- 632.22815 229.9
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

patents stripe