CID 137333898

N,n'-diacetylchitobionate

Structural Information

Molecular Formula
C16H28N2O12
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)NC(=O)C)O)CO)O)O
InChI
InChI=1S/C16H28N2O12/c1-5(21)17-9(15(27)28)13(26)14(7(23)3-19)30-16-10(18-6(2)22)12(25)11(24)8(4-20)29-16/h7-14,16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)(H,27,28)/t7-,8-,9-,10-,11-,12-,13-,14-,16+/m1/s1
InChIKey
NKGJBHYZBYNMFS-XYLIUAONSA-N
Compound name
(2R,3R,4S,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.1642 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.17148 194.1
[M+Na]+ 463.15342 191.4
[M-H]- 439.15692 187.5
[M+NH4]+ 458.19802 201.6
[M+K]+ 479.12736 195.5
[M+H-H2O]+ 423.16146 186.8
[M+HCOO]- 485.16240 198.7
[M+CH3COO]- 499.17805 227.0
[M+Na-2H]- 461.13887 229.2
[M]+ 440.16365 214.8
[M]- 440.16475 214.8
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.