CID 73729048

N-acetyl-beta-d-glucosamine-1,6-anhydro-n-acetyl-beta-d-muramate

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]+ 479.187146 205.7
[M+Na]+ 501.169088 204.7
[M-H]- 477.172594 206.9
[M+NH4]+ 496.213693 208.7
[M+K]+ 517.143028 209.5
[M+H-H2O]+ 461.177130 200.2
[M+HCOO]- 523.178071 209.8
[M+CH3COO]- 537.193721 240.6
[M+Na-2H]- 499.154536 241.2
[M]+ 478.17932142 226.0
[M]- 478.18041858 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.