CID 91820367

4-deoxy-l-threo-hex-4-enopyranosiduronate-alpha-l-rhamnopyranose 3-sulfate

Structural Information

Molecular Formula
C12H18O13S
SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O
InChI
InChI=1S/C12H18O13S/c1-3-8(9(25-26(19,20)21)7(15)11(18)22-3)24-12-6(14)4(13)2-5(23-12)10(16)17/h2-4,6-9,11-15,18H,1H3,(H,16,17)(H,19,20,21)/t3-,4-,6+,7+,8-,9-,11?,12-/m0/s1
InChIKey
YOCWOYORQFBFGS-OUQSQDBLSA-N
Compound name
(2R,3R,4S)-2-[(2S,3S,4S,5R)-5,6-dihydroxy-2-methyl-4-sulfooxyoxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

402.0468 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.05408 176.3
[M+Na]+ 425.03602 179.2
[M-H]- 401.03952 175.8
[M+NH4]+ 420.08062 180.1
[M+K]+ 441.00996 181.3
[M+H-H2O]+ 385.04406 170.2
[M+HCOO]- 447.04500 178.5
[M+CH3COO]- 461.06065 209.3
[M+Na-2H]- 423.02147 176.7
[M]+ 402.04625 178.9
[M]- 402.04735 178.9
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.