CID 5288052

2-acetamido-2-deoxy-3-o-(4-deoxy-alpha-l-threo-hex-4-enopyranosyluronate)-4-o-sulfonato-beta-d-galactopyranose(2-)

Structural Information

Molecular Formula
C14H21NO14S
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O
InChI
InChI=1S/C14H21NO14S/c1-4(17)15-8-11(10(29-30(23,24)25)7(3-16)26-13(8)22)28-14-9(19)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
BWBRFVRXCBBDEH-MUODBDBBSA-N
Compound name
(2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-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

1
Patents

459.06827 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.07555 192.1
[M+Na]+ 482.05749 193.1
[M+NH4]+ 477.10209 189.8
[M+K]+ 498.03143 197.5
[M-H]- 458.06099 188.1
[M+Na-2H]- 480.04294 186.2
[M]+ 459.06772 190.3
[M]- 459.06882 190.3
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.