CID 448063

N,n'-diacetylchitobiono-1,5-lactone

Structural Information

Molecular Formula
C16H26N2O11
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)NC(=O)C)CO)CO)O)O
InChI
InChI=1S/C16H26N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-14,16,19-20,23-25H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,16+/m1/s1
InChIKey
QEWMGEYMXSBQHP-XYLIUAONSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-oxooxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

422.15366 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16094 194.5
[M+Na]+ 445.14288 196.6
[M+NH4]+ 440.18748 193.6
[M+K]+ 461.11682 199.7
[M-H]- 421.14638 193.4
[M+Na-2H]- 443.12833 188.2
[M]+ 422.15311 193.2
[M]- 422.15421 193.2
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