CID 13988326

Zeanoside b

Structural Information

Molecular Formula
C16H17NO9
SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)NC(=O)C=C2C(=O)O
InChI
InChI=1S/C16H17NO9/c18-5-9-12(20)13(21)14(22)16(26-9)25-8-3-1-2-6-7(15(23)24)4-10(19)17-11(6)8/h1-4,9,12-14,16,18,20-22H,5H2,(H,17,19)(H,23,24)
InChIKey
GRKTWUMXBYWXNZ-UHFFFAOYSA-N
Compound name
2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

367.09033 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09761 178.9
[M+Na]+ 390.07955 185.1
[M-H]- 366.08305 178.5
[M+NH4]+ 385.12415 185.3
[M+K]+ 406.05349 183.0
[M+H-H2O]+ 350.08759 171.2
[M+HCOO]- 412.08853 187.2
[M+CH3COO]- 426.10418 206.3
[M+Na-2H]- 388.06500 179.1
[M]+ 367.08978 177.6
[M]- 367.09088 177.6
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

No patent data available for this compound.