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]+ 403.054076 176.3
[M+Na]+ 425.036018 179.2
[M-H]- 401.039524 175.8
[M+NH4]+ 420.080623 180.1
[M+K]+ 441.009958 181.3
[M+H-H2O]+ 385.044060 170.2
[M+HCOO]- 447.045001 178.5
[M+CH3COO]- 461.060651 209.3
[M+Na-2H]- 423.021466 176.7
[M]+ 402.04625142 178.9
[M]- 402.04734858 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.