PubChemLite - 5,12-dibromo-kadsuranin (C23H26Br2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C3=C(C[C@@H]1C)C(=C(C(=C3OC)OC)OC)Br)C(=C4C(=C2Br)OCO4)OC

InChI

InChI=1S/C23H26Br2O6/c1-10-7-12-14(18(26-3)22(29-6)20(28-5)16(12)24)15-13(8-11(10)2)17(25)21-23(19(15)27-4)31-9-30-21/h10-11H,7-9H2,1-6H3/t10-,11+/m0/s1

InChIKey

IGOUNRUQTNLRJA-WDEREUQCSA-N

Compound name

(9S,10R)-6,13-dibromo-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),3,5,13,18-hexaene

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]+	557.01688	191.1
[M+Na]+	578.99882	196.6
[M-H]-	555.00232	195.2
[M+NH4]+	574.04342	196.7
[M+K]+	594.97276	192.2
[M+H-H2O]+	539.00686	192.7
[M+HCOO]-	601.00780	194.3
[M+CH3COO]-	615.02345	249.2
[M+Na-2H]-	576.98427	187.7
[M]+	556.00905	208.1
[M]-	556.01015	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.01688

191.1

[M+Na]+

578.99882

196.6

[M-H]-

555.00232

195.2

[M+NH4]+

574.04342

196.7

[M+K]+

594.97276

192.2

[M+H-H2O]+

539.00686

192.7

[M+HCOO]-

601.00780

194.3

[M+CH3COO]-

615.02345

249.2

[M+Na-2H]-

576.98427

187.7

[M]+

556.00905

208.1

[M]-

556.01015

208.1

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

5,12-dibromo-kadsuranin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe