CID 25244226

76149-63-8

Structural Information

Molecular Formula
C12H21NO20S3
SMILES
C([C@@H]1C([C@@H](C(C(O1)O)NS(=O)(=O)O)O)O[C@H]2C([C@H](C(C(O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
InChIKey
OHJKXVLJWUPWQG-IUYNYSEKSA-N
Compound name
(4S,6R)-6-[(2R,4R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2223
Patents

594.98193 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.989206 203.5
[M+Na]+ 617.971148 207.1
[M-H]- 593.974654 200.9
[M+NH4]+ 613.015753 205.1
[M+K]+ 633.945088 202.0
[M+H-H2O]+ 577.979190 197.5
[M+HCOO]- 639.980131 207.6
[M+CH3COO]- 653.995781 241.6
[M+Na-2H]- 615.956596 224.6
[M]+ 594.98138142 210.6
[M]- 594.98247858 210.6
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.