PubChemLite - Aschantin (C22H24O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1

InChIKey

ONDWGDNAFRAXCN-VUEDXXQZSA-N

Compound name

5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

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]+	401.15948	189.4
[M+Na]+	423.14142	197.0
[M-H]-	399.14492	204.1
[M+NH4]+	418.18602	202.5
[M+K]+	439.11536	199.1
[M+H-H2O]+	383.14946	186.9
[M+HCOO]-	445.15040	205.7
[M+CH3COO]-	459.16605	201.3
[M+Na-2H]-	421.12687	187.9
[M]+	400.15165	197.8
[M]-	400.15275	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.15948

189.4

[M+Na]+

423.14142

197.0

[M-H]-

399.14492

204.1

[M+NH4]+

418.18602

202.5

[M+K]+

439.11536

199.1

[M+H-H2O]+

383.14946

186.9

[M+HCOO]-

445.15040

205.7

[M+CH3COO]-

459.16605

201.3

[M+Na-2H]-

421.12687

187.9

[M]+

400.15165

197.8

[M]-

400.15275

197.8

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

Aschantin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe