CID 89804

6-bromo-2-naphthalenyl beta-d-glucopyranosiduronic acid

Structural Information

Molecular Formula
C16H15BrO7
SMILES
C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H15BrO7/c17-9-3-1-8-6-10(4-2-7(8)5-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
InChIKey
TYDGGWYIJKMLEO-JHZZJYKESA-N
Compound name
(2S,3S,4S,5R,6S)-6-(6-bromonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

398.00012 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00740 180.9
[M+Na]+ 420.98934 189.2
[M-H]- 396.99284 186.2
[M+NH4]+ 416.03394 192.6
[M+K]+ 436.96328 179.6
[M+H-H2O]+ 380.99738 179.4
[M+HCOO]- 442.99832 190.9
[M+CH3COO]- 457.01397 209.5
[M+Na-2H]- 418.97479 182.7
[M]+ 397.99957 198.0
[M]- 398.00067 198.0
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

patents stripe