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 254.0
[M+Na]+ 706.30052 251.1
[M-H]- 682.30402 248.6
[M+NH4]+ 701.34512 253.2
[M+K]+ 722.27446 252.7
[M+H-H2O]+ 666.30856 245.5
[M+HCOO]- 728.30950 254.6
[M+CH3COO]- 742.32515 258.2
[M+Na-2H]- 704.28597 284.9
[M]+ 683.31075 258.9
[M]- 683.31185 258.9
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

patents stripe