CID 439544

N,n'-diacetylchitobiose

Structural Information

Molecular Formula
C16H28N2O11
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O
InChI
InChI=1S/C16H28N2O11/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/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
InChIKey
CDOJPCSDOXYJJF-CBTAGEKQSA-N
Compound name
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

118
References

1477
Patents

424.1693 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17658 196.7
[M+Na]+ 447.15852 197.5
[M-H]- 423.16202 196.1
[M+NH4]+ 442.20312 199.3
[M+K]+ 463.13246 199.5
[M+H-H2O]+ 407.16656 189.0
[M+HCOO]- 469.16750 202.8
[M+CH3COO]- 483.18315 226.0
[M+Na-2H]- 445.14397 191.7
[M]+ 424.16875 193.8
[M]- 424.16985 193.8
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