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
2
Annotation Hits

27
References

477
Patents

320.0896 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.096876 168.5
[M+Na]+ 343.078818 174.4
[M-H]- 319.082324 171.6
[M+NH4]+ 338.123423 179.5
[M+K]+ 359.052758 172.6
[M+H-H2O]+ 303.086860 161.4
[M+HCOO]- 365.087801 181.0
[M+CH3COO]- 379.103451 199.6
[M+Na-2H]- 341.064266 170.6
[M]+ 320.08905142 167.1
[M]- 320.09014858 167.1
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