CID 210508

3-(o-methoxyphenoxy)-1-pyrrolidinepropanol 3,4,5-trimethoxybenzoate (ester) maleate (1:1)

Structural Information

Molecular Formula
C24H31NO7
SMILES
COC1=CC=CC=C1OC2CCN(C2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C24H31NO7/c1-27-19-8-5-6-9-20(19)32-18-10-12-25(16-18)11-7-13-31-24(26)17-14-21(28-2)23(30-4)22(15-17)29-3/h5-6,8-9,14-15,18H,7,10-13,16H2,1-4H3
InChIKey
MLKHAGIHQYFMAL-UHFFFAOYSA-N
Compound name
3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.21005 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.21733 205.7
[M+Na]+ 468.19927 210.1
[M-H]- 444.20277 213.6
[M+NH4]+ 463.24387 214.8
[M+K]+ 484.17321 208.7
[M+H-H2O]+ 428.20731 195.3
[M+HCOO]- 490.20825 224.8
[M+CH3COO]- 504.22390 230.6
[M+Na-2H]- 466.18472 202.3
[M]+ 445.20950 214.4
[M]- 445.21060 214.4
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.