CID 53477741

(2s,3s,4r,5r)-6-{[(2r,3r,4r,5s,6r)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C16H27NO12
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)OC)O)O
InChI
InChI=1S/C16H27NO12/c1-5(19)17-7-11(8(20)6(4-18)27-15(7)26-3)28-16-10(22)9(21)12(25-2)13(29-16)14(23)24/h6-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24)/t6-,7-,8-,9-,10-,11-,12+,13+,15-,16?/m1/s1
InChIKey
OEANUJAFZLQYOD-DDKBAWAXSA-N
Compound name
(2S,3S,4R,5R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

5532
Patents

425.15332 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.16060 192.2
[M+Na]+ 448.14254 193.9
[M-H]- 424.14604 192.9
[M+NH4]+ 443.18714 195.6
[M+K]+ 464.11648 197.3
[M+H-H2O]+ 408.15058 184.7
[M+HCOO]- 470.15152 199.0
[M+CH3COO]- 484.16717 224.7
[M+Na-2H]- 446.12799 187.8
[M]+ 425.15277 193.3
[M]- 425.15387 193.3
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

No patent data available for this compound.