CID 54758558

4-deoxy-delta(4)-beta-d-glcpa2s-(1->3)-beta-d-galpnac(2-)

Structural Information

Molecular Formula
C14H21NO14S
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)OS(=O)(=O)O
InChI
InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1
InChIKey
ZEUCJYOQJTZLFJ-RBCDGZSOSA-N
Compound name
(2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.06827 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.07555 188.6
[M+Na]+ 482.05749 188.9
[M-H]- 458.06099 187.4
[M+NH4]+ 477.10209 189.2
[M+K]+ 498.03143 191.9
[M+H-H2O]+ 442.06553 181.6
[M+HCOO]- 504.06647 190.3
[M+CH3COO]- 518.08212 223.9
[M+Na-2H]- 480.04294 225.1
[M]+ 459.06772 191.0
[M]- 459.06882 191.0
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.