CID 168354697

7-o-glucuronide-fluoranthene

Structural Information

Molecular Formula

C₂₂H₂₀O₆

SMILES

C1=CC2=C3C(=C1)C4=C(C3=CC=C2)C=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C22H20O6/c23-10-17-19(24)20(25)21(26)22(28-17)27-12-7-8-13-14-5-1-3-11-4-2-6-15(18(11)14)16(13)9-12/h1-9,17,19-26H,10H2

InChIKey

NMRVFGXSNNDVGI-UHFFFAOYSA-N

Compound name

2-fluoranthen-8-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 380.12598 Da
Monoisotopic Mass: 2.1
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]+	381.133256	185.1
[M+Na]+	403.115198	192.4
[M-H]-	379.118704	189.8
[M+NH4]+	398.159803	198.1
[M+K]+	419.089138	188.2
[M+H-H2O]+	363.123240	178.3
[M+HCOO]-	425.124181	196.1
[M+CH3COO]-	439.139831	194.1
[M+Na-2H]-	401.100646	187.4
[M]+	380.12543142	186.6
[M]-	380.12652858	186.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.