CID 47322

1-butanol, 4-dimethylamino-1,1-bis((3,4-(methylenedioxy)phenoxy)methyl)-, acetate, citrate

Structural Information

Molecular Formula
C24H29NO8
SMILES
CC(=O)OC(CCCN(C)C)(COC1=CC2=C(C=C1)OCO2)COC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C24H29NO8/c1-17(26)33-24(9-4-10-25(2)3,13-27-18-5-7-20-22(11-18)31-15-29-20)14-28-19-6-8-21-23(12-19)32-16-30-21/h5-8,11-12H,4,9-10,13-16H2,1-3H3
InChIKey
FRRUZHVLJLUFEB-UHFFFAOYSA-N
Compound name
[1-(1,3-benzodioxol-5-yloxy)-2-(1,3-benzodioxol-5-yloxymethyl)-5-(dimethylamino)pentan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.18933 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.19661 208.2
[M+Na]+ 482.17855 211.3
[M-H]- 458.18205 219.4
[M+NH4]+ 477.22315 216.4
[M+K]+ 498.15249 215.6
[M+H-H2O]+ 442.18659 202.7
[M+HCOO]- 504.18753 223.8
[M+CH3COO]- 518.20318 236.2
[M+Na-2H]- 480.16400 211.6
[M]+ 459.18878 219.9
[M]- 459.18988 219.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.