CID 73729048

Glcnac-1,6-anhmurnac

Structural Information

Molecular Formula
C19H30N2O12
SMILES
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C
InChI
InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1
InChIKey
MWWQKONGFKUAEK-STFZFCBQSA-N
Compound name
(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

478.17987 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.18715 205.7
[M+Na]+ 501.16909 204.7
[M-H]- 477.17259 206.9
[M+NH4]+ 496.21369 208.7
[M+K]+ 517.14303 209.5
[M+H-H2O]+ 461.17713 200.2
[M+HCOO]- 523.17807 209.8
[M+CH3COO]- 537.19372 240.6
[M+Na-2H]- 499.15454 241.2
[M]+ 478.17932 226.0
[M]- 478.18042 226.0
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.