CID 89804

22720-35-0

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 179.0
[M+Na]+ 420.98934 180.8
[M+NH4]+ 416.03394 180.9
[M+K]+ 436.96328 183.3
[M-H]- 396.99284 179.6
[M+Na-2H]- 418.97479 178.0
[M]+ 397.99957 178.0
[M]- 398.00067 178.0
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