CID 114851

1-naphthyl glucuronide

Structural Information

Molecular Formula
C16H16O7
SMILES
C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1
InChIKey
KEQWBZWOGRCILF-JHZZJYKESA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-1-yloxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

512
Patents

320.0896 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 169.8
[M+Na]+ 343.07882 180.8
[M+NH4]+ 338.12342 175.3
[M+K]+ 359.05276 177.8
[M-H]- 319.08232 172.1
[M+Na-2H]- 341.06427 172.2
[M]+ 320.08905 171.7
[M]- 320.09015 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe