CID 91820541

4-deoxy-beta-l-erythro-hex-4-enopyranuronosyl-(1,4)-d-n-sulfoglucosamine 6-o-sulfate

Structural Information

Molecular Formula
C12H19NO16S2
SMILES
C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C12H19NO16S2/c14-3-1-4(10(17)18)28-12(7(3)15)29-9-5(2-26-31(23,24)25)27-11(19)6(8(9)16)13-30(20,21)22/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1
InChIKey
ZUXXVUFLLSQMNG-GYBHJADLSA-N
Compound name
(2R,3R,4S)-2-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

497.01453 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.02181 201.0
[M+Na]+ 520.00375 204.1
[M-H]- 496.00725 196.8
[M+NH4]+ 515.04835 202.1
[M+K]+ 535.97769 199.8
[M+H-H2O]+ 480.01179 192.8
[M+HCOO]- 542.01273 204.7
[M+CH3COO]- 556.02838 226.0
[M+Na-2H]- 517.98920 221.8
[M]+ 497.01398 207.8
[M]- 497.01508 207.8
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.