CID 168354698

8-o-glucuronide-fluoranthene

Structural Information

Molecular Formula

C₂₁H₂₂O₆

SMILES

C=CC1=C2CC=CC=C2C3=C1C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C21H22O6/c1-2-12-13-5-3-4-6-14(13)15-8-7-11(9-16(12)15)26-21-20(25)19(24)18(23)17(10-22)27-21/h2-4,6-9,17-25H,1,5,10H2

InChIKey

PTHRKCYODYPSBW-UHFFFAOYSA-N

Compound name

2-[(9-ethenyl-8H-fluoren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 370.14163 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	371.148906	185.1
[M+Na]+	393.130848	192.1
[M-H]-	369.134354	189.3
[M+NH4]+	388.175453	197.5
[M+K]+	409.104788	187.6
[M+H-H2O]+	353.138890	178.9
[M+HCOO]-	415.139831	197.0
[M+CH3COO]-	429.155481	211.6
[M+Na-2H]-	391.116296	184.7
[M]+	370.14108142	184.9
[M]-	370.14217858	184.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.