Dtxsid80946619 (C20H18O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H]([C@H]([C@H](C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)OC)O

InChI

InChI=1S/C20H18O6/c1-20-11-5-3-8-9(4-6-12(8)21)13(11)16(23)17-14(20)10(7-26-17)15(22)18(25-2)19(20)24/h3,5,7,15,18-19,22,24H,4,6H2,1-2H3/t15-,18-,19-,20-/m0/s1

InChIKey

JZAFRYPNQHUUMQ-KNTRFNDTSA-N

Compound name

(1S,16S,17R,18R)-16,18-dihydroxy-17-methoxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11-dione

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]+	355.117626	177.5
[M+Na]+	377.099568	187.9
[M-H]-	353.103074	183.1
[M+NH4]+	372.144173	198.3
[M+K]+	393.073508	183.8
[M+H-H2O]+	337.107610	173.7
[M+HCOO]-	399.108551	190.0
[M+CH3COO]-	413.124201	188.8
[M+Na-2H]-	375.085016	179.3
[M]+	354.10980142	181.8
[M]-	354.11089858	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.117626

177.5

[M+Na]+

377.099568

187.9

[M-H]-

353.103074

183.1

[M+NH4]+

372.144173

198.3

[M+K]+

393.073508

183.8

[M+H-H2O]+

337.107610

173.7

[M+HCOO]-

399.108551

190.0

[M+CH3COO]-

413.124201

188.8

[M+Na-2H]-

375.085016

179.3

[M]+

354.10980142

181.8

[M]-

354.11089858

181.8

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

Dtxsid80946619

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe