PubChemLite - 6-[(2r,3r)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole (C24H32O7)

Structural Information

Molecular Formula

SMILES

COC[C@H](CC1=CC(=C(C=C1)OC)OC)[C@@H](CC2=CC3=C(C(=C2)OC)OCO3)COC

InChI

InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3/t18-,19-/m0/s1

InChIKey

RCFGIEPQSDGMJJ-OALUTQOASA-N

Compound name

6-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-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]+	433.22208	206.7
[M+Na]+	455.20402	211.3
[M-H]-	431.20752	214.9
[M+NH4]+	450.24862	216.3
[M+K]+	471.17796	212.5
[M+H-H2O]+	415.21206	198.4
[M+HCOO]-	477.21300	224.0
[M+CH3COO]-	491.22865	230.7
[M+Na-2H]-	453.18947	205.7
[M]+	432.21425	218.8
[M]-	432.21535	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.22208

206.7

[M+Na]+

455.20402

211.3

[M-H]-

431.20752

214.9

[M+NH4]+

450.24862

216.3

[M+K]+

471.17796

212.5

[M+H-H2O]+

415.21206

198.4

[M+HCOO]-

477.21300

224.0

[M+CH3COO]-

491.22865

230.7

[M+Na-2H]-

453.18947

205.7

[M]+

432.21425

218.8

[M]-

432.21535

218.8

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

6-[(2r,3r)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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