CID 11100622

3068-34-6

Structural Information

Molecular Formula
C14H20ClNO8
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1Cl)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C14H20ClNO8/c1-6(17)16-11-13(23-9(4)20)12(22-8(3)19)10(24-14(11)15)5-21-7(2)18/h10-14H,5H2,1-4H3,(H,16,17)/t10-,11-,12-,13-,14+/m1/s1
InChIKey
NAYYKQAWUWXLPD-KSTCHIGDSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

114
Patents

365.08774 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09502 175.0
[M+Na]+ 388.07696 180.6
[M-H]- 364.08046 179.2
[M+NH4]+ 383.12156 187.1
[M+K]+ 404.05090 181.7
[M+H-H2O]+ 348.08500 170.0
[M+HCOO]- 410.08594 188.1
[M+CH3COO]- 424.10159 216.3
[M+Na-2H]- 386.06241 172.5
[M]+ 365.08719 182.3
[M]- 365.08829 182.3
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