Norbadione a (C35H18O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C(=C\2/C(=C(C(=O)O2)C3=CC4=C5C(=C3)C(=O)OC5=C(C=C4C6=C(/C(=C(/C7=CC=C(C=C7)O)\C(=O)O)/OC6=O)O)O)O)/C(=O)O)O

InChI

InChI=1S/C35H18O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,36-40H,(H,41,42)(H,43,44)/b29-22+,30-23+

InChIKey

NEAFOYGNZAYARY-KBWMUOTDSA-N

Compound name

(2E)-2-[4-[9-[(5E)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-6-yl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Related CIDs

2D Structure

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]+	679.071876	246.1
[M+Na]+	701.053818	252.2
[M-H]-	677.057324	251.8
[M+NH4]+	696.098423	251.3
[M+K]+	717.027758	256.7
[M+H-H2O]+	661.061860	236.0
[M+HCOO]-	723.062801	252.7
[M+CH3COO]-	737.078451	256.1
[M+Na-2H]-	699.039266	260.0
[M]+	678.06405142	270.0
[M]-	678.06514858	270.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.071876

246.1

[M+Na]+

701.053818

252.2

[M-H]-

677.057324

251.8

[M+NH4]+

696.098423

251.3

[M+K]+

717.027758

256.7

[M+H-H2O]+

661.061860

236.0

[M+HCOO]-

723.062801

252.7

[M+CH3COO]-

737.078451

256.1

[M+Na-2H]-

699.039266

260.0

[M]+

678.06405142

270.0

[M]-

678.06514858

270.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Norbadione a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe