PubChemLite - Trihydroxy(methoxy)[?]one (C21H16O9)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1CC(C2=C3C14OC5=C6C(=C(C=C5)O)C(=O)C7C(C6(O4)OC3=CC=C2)O7)(O)O

InChI

InChI=1S/C21H16O9/c1-26-12-7-19(24,25)8-3-2-4-10-14(8)20(12)28-11-6-5-9(22)13-15(11)21(29-10,30-20)18-17(27-18)16(13)23/h2-6,12,17-18,22,24-25H,7H2,1H3/t12-,17?,18?,20?,21?/m1/s1

InChIKey

IVLNFMDVVBOILO-DPHBDJPUSA-N

Compound name

(13R)-7,15,15-trihydroxy-13-methoxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),16(23),17,19-hexaen-5-one

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]+	413.08672	184.1
[M+Na]+	435.06866	194.5
[M-H]-	411.07216	190.2
[M+NH4]+	430.11326	193.9
[M+K]+	451.04260	197.5
[M+H-H2O]+	395.07670	173.7
[M+HCOO]-	457.07764	183.1
[M+CH3COO]-	471.09329	192.4
[M+Na-2H]-	433.05411	195.5
[M]+	412.07889	194.8
[M]-	412.07999	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.08672

184.1

[M+Na]+

435.06866

194.5

[M-H]-

411.07216

190.2

[M+NH4]+

430.11326

193.9

[M+K]+

451.04260

197.5

[M+H-H2O]+

395.07670

173.7

[M+HCOO]-

457.07764

183.1

[M+CH3COO]-

471.09329

192.4

[M+Na-2H]-

433.05411

195.5

[M]+

412.07889

194.8

[M]-

412.07999

194.8

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

Trihydroxy(methoxy)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe