Rd4-6267 (C23H24O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2[C@@H]3[C@@H](CC4=CC5=C(C(=C24)OC)OCO5)COC3=O

InChI

InChI=1S/C23H24O8/c1-25-14-6-12(7-15(26-2)20(14)27-3)17-18-11(5-13-9-29-23(24)19(13)17)8-16-21(22(18)28-4)31-10-30-16/h6-8,13,17,19H,5,9-10H2,1-4H3/t13-,17?,19-/m0/s1

InChIKey

SXYMZPDEDWTMMB-VCQVUWNQSA-N

Compound name

(5aR,8aR)-4-methoxy-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-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]+	429.154406	196.8
[M+Na]+	451.136348	205.3
[M-H]-	427.139854	208.7
[M+NH4]+	446.180953	209.5
[M+K]+	467.110288	206.4
[M+H-H2O]+	411.144390	191.8
[M+HCOO]-	473.145331	211.2
[M+CH3COO]-	487.160981	207.8
[M+Na-2H]-	449.121796	196.6
[M]+	428.14658142	206.7
[M]-	428.14767858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.154406

196.8

[M+Na]+

451.136348

205.3

[M-H]-

427.139854

208.7

[M+NH4]+

446.180953

209.5

[M+K]+

467.110288

206.4

[M+H-H2O]+

411.144390

191.8

[M+HCOO]-

473.145331

211.2

[M+CH3COO]-

487.160981

207.8

[M+Na-2H]-

449.121796

196.6

[M]+

428.14658142

206.7

[M]-

428.14767858

206.7

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

Rd4-6267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe