PubChemLite - (6r,7s)-2,3-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,13-diol (C21H24O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)O)O)OCO3

InChI

InChI=1S/C21H24O6/c1-10-5-12-7-14(24-3)20(25-4)18(22)16(12)17-13(6-11(10)2)8-15-21(19(17)23)27-9-26-15/h7-8,10-11,22-23H,5-6,9H2,1-4H3/t10-,11+/m1/s1

InChIKey

BDMQDGIGTYLGAN-MNOVXSKESA-N

Compound name

(9R,10S)-4,5-dimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,19-diol

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]+	373.16458	188.3
[M+Na]+	395.14652	194.0
[M-H]-	371.15002	191.0
[M+NH4]+	390.19112	194.5
[M+K]+	411.12046	193.8
[M+H-H2O]+	355.15456	184.3
[M+HCOO]-	417.15550	193.5
[M+CH3COO]-	431.17115	191.4
[M+Na-2H]-	393.13197	185.1
[M]+	372.15675	190.4
[M]-	372.15785	190.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.16458

188.3

[M+Na]+

395.14652

194.0

[M-H]-

371.15002

191.0

[M+NH4]+

390.19112

194.5

[M+K]+

411.12046

193.8

[M+H-H2O]+

355.15456

184.3

[M+HCOO]-

417.15550

193.5

[M+CH3COO]-

431.17115

191.4

[M+Na-2H]-

393.13197

185.1

[M]+

372.15675

190.4

[M]-

372.15785

190.4

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

(6r,7s)-2,3-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-1,13-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe