PubChemLite - 93780-84-8 (C21H18O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5

InChI

InChI=1S/C21H18O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-18,23H,7-8H2,1-2H3/t12-,17+,18-/m0/s1

InChIKey

OJDRVIHXHQXFSH-RZAIGCCYSA-N

Compound name

(5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-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]+	399.10744	186.4
[M+Na]+	421.08938	195.8
[M-H]-	397.09288	197.5
[M+NH4]+	416.13398	199.7
[M+K]+	437.06332	195.9
[M+H-H2O]+	381.09742	182.1
[M+HCOO]-	443.09836	200.3
[M+CH3COO]-	457.11401	197.9
[M+Na-2H]-	419.07483	187.1
[M]+	398.09961	193.5
[M]-	398.10071	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.10744

186.4

[M+Na]+

421.08938

195.8

[M-H]-

397.09288

197.5

[M+NH4]+

416.13398

199.7

[M+K]+

437.06332

195.9

[M+H-H2O]+

381.09742

182.1

[M+HCOO]-

443.09836

200.3

[M+CH3COO]-

457.11401

197.9

[M+Na-2H]-

419.07483

187.1

[M]+

398.09961

193.5

[M]-

398.10071

193.5

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

93780-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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