PubChemLite - Alpha-peltatin (C21H20O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O

InChI

InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1

InChIKey

JGGWNGRBXJWAOC-HKJPBSJPSA-N

Compound name

(5aR,8aR,9R)-4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-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]+	401.12308	187.6
[M+Na]+	423.10502	196.2
[M-H]-	399.10852	197.3
[M+NH4]+	418.14962	200.2
[M+K]+	439.07896	196.2
[M+H-H2O]+	383.11306	183.4
[M+HCOO]-	445.11400	199.8
[M+CH3COO]-	459.12965	198.3
[M+Na-2H]-	421.09047	188.0
[M]+	400.11525	193.8
[M]-	400.11635	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.12308

187.6

[M+Na]+

423.10502

196.2

[M-H]-

399.10852

197.3

[M+NH4]+

418.14962

200.2

[M+K]+

439.07896

196.2

[M+H-H2O]+

383.11306

183.4

[M+HCOO]-

445.11400

199.8

[M+CH3COO]-

459.12965

198.3

[M+Na-2H]-

421.09047

188.0

[M]+

400.11525

193.8

[M]-

400.11635

193.8

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

Alpha-peltatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe