CID 21252321

N-[(2r,4s,5s)-5-({[(2r,4s,5s)-3-acetamido-5-({[(2r,4r,5s)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Structural Information

Molecular Formula
C28H49N3O16
SMILES
CC(=O)NC1[C@@H](OC([C@H]([C@@H]1O)COC[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)NC(=O)C)CO)COC[C@H]3[C@@H](C([C@@H](OC3CO)O)NC(=O)C)O
InChI
InChI=1S/C28H49N3O16/c1-11(35)29-21-19(9-44-8-15-17(5-33)47-28(42)23(25(15)39)31-13(3)37)45-16(4-32)14(24(21)38)7-43-10-20-22(30-12(2)36)27(41)26(40)18(6-34)46-20/h14-28,32-34,38-42H,4-10H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)/t14-,15-,16?,17?,18?,19+,20+,21?,22?,23?,24+,25+,26-,27-,28-/m1/s1
InChIKey
DJHJJVWPFGHIPH-OODMECLYSA-N
Compound name
N-[(2R,4S,5S)-5-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-2-[[(3S,4S,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

94
Patents

683.3113 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.31858 247.1
[M+Na]+ 706.30052 247.5
[M+NH4]+ 701.34512 247.7
[M+K]+ 722.27446 249.4
[M-H]- 682.30402 240.6
[M+Na-2H]- 704.28597 267.6
[M]+ 683.31075 246.0
[M]- 683.31185 246.0
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.