Beta-peltatin (C22H22O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O

InChI

InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1

InChIKey

HLBPOYVRLSXWJJ-PDSMFRHLSA-N

Compound name

(5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-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]+	415.138746	192.1
[M+Na]+	437.120688	200.7
[M-H]-	413.124194	203.0
[M+NH4]+	432.165293	204.8
[M+K]+	453.094628	201.3
[M+H-H2O]+	397.128730	187.6
[M+HCOO]-	459.129671	205.5
[M+CH3COO]-	473.145321	203.0
[M+Na-2H]-	435.106136	192.3
[M]+	414.13092142	200.2
[M]-	414.13201858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.138746

192.1

[M+Na]+

437.120688

200.7

[M-H]-

413.124194

203.0

[M+NH4]+

432.165293

204.8

[M+K]+

453.094628

201.3

[M+H-H2O]+

397.128730

187.6

[M+HCOO]-

459.129671

205.5

[M+CH3COO]-

473.145321

203.0

[M+Na-2H]-

435.106136

192.3

[M]+

414.13092142

200.2

[M]-

414.13201858

200.2

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

Beta-peltatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe