CID 440435

3-d-glucuronosyl-n(2),6-disulfonato-beta-d-glucosamine(3-)

Structural Information

Molecular Formula
C12H21NO17S2
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1
InChIKey
CRPMVGCTWVCEFA-STDISIGGSA-N
Compound name
(2S,3S,4S,5R)-6-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0251 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.03238 201.2
[M+Na]+ 538.01432 203.7
[M-H]- 514.01782 196.7
[M+NH4]+ 533.05892 202.0
[M+K]+ 553.98826 200.2
[M+H-H2O]+ 498.02236 193.7
[M+HCOO]- 560.02330 204.6
[M+CH3COO]- 574.03895 229.8
[M+Na-2H]- 535.99977 222.8
[M]+ 515.02455 206.0
[M]- 515.02565 206.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.