CID 10885709

67670-69-3

Structural Information

Molecular Formula
C20H28ClNO12
SMILES
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)Cl)OC(=O)C
InChI
InChI=1S/C20H28ClNO12/c1-9(23)22-16-14(31-11(3)25)7-20(21,19(28)29-6)34-18(16)17(33-13(5)27)15(32-12(4)26)8-30-10(2)24/h14-18H,7-8H2,1-6H3,(H,22,23)/t14-,15+,16+,17+,18+,20-/m0/s1
InChIKey
QGJGGAMXXWIKJR-DCDDNHAVSA-N
Compound name
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-chloro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

509.13 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.13728 200.0
[M+Na]+ 532.11922 224.9
[M+NH4]+ 527.16382 229.6
[M+K]+ 548.09316 223.3
[M-H]- 508.12272 228.0
[M+Na-2H]- 530.10467 196.4
[M]+ 509.12945 224.7
[M]- 509.13055 224.7
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