PubChemLite - Beta-peltatin a methyl ether (C23H24O8)

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)OC)COC3=O

InChI

InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1

InChIKey

BFKORKXLSJUYSS-RQUSPXKASA-N

Compound name

(5aR,8aR,9R)-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-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]+	429.15441	196.8
[M+Na]+	451.13635	205.3
[M-H]-	427.13985	208.7
[M+NH4]+	446.18095	209.5
[M+K]+	467.11029	206.4
[M+H-H2O]+	411.14439	191.8
[M+HCOO]-	473.14533	211.2
[M+CH3COO]-	487.16098	207.8
[M+Na-2H]-	449.12180	196.6
[M]+	428.14658	206.7
[M]-	428.14768	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.15441

196.8

[M+Na]+

451.13635

205.3

[M-H]-

427.13985

208.7

[M+NH4]+

446.18095

209.5

[M+K]+

467.11029

206.4

[M+H-H2O]+

411.14439

191.8

[M+HCOO]-

473.14533

211.2

[M+CH3COO]-

487.16098

207.8

[M+Na-2H]-

449.12180

196.6

[M]+

428.14658

206.7

[M]-

428.14768

206.7

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

Beta-peltatin a methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe