CID 31617

Acetophenone, 3'-methoxy-4'-(3-(3-(o-methoxyphenoxy)-1-pyrrolidinyl)propoxy)-, oxalate (1:1)

Structural Information

Molecular Formula
C23H29NO5
SMILES
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(C2)OC3=CC=CC=C3OC)OC
InChI
InChI=1S/C23H29NO5/c1-17(25)18-9-10-21(23(15-18)27-3)28-14-6-12-24-13-11-19(16-24)29-22-8-5-4-7-20(22)26-2/h4-5,7-10,15,19H,6,11-14,16H2,1-3H3
InChIKey
YMTYVYGVDYUGHK-UHFFFAOYSA-N
Compound name
1-[3-methoxy-4-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propoxy]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.20456 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 196.7
[M+Na]+ 422.19378 201.2
[M-H]- 398.19728 204.5
[M+NH4]+ 417.23838 207.6
[M+K]+ 438.16772 198.3
[M+H-H2O]+ 382.20182 186.6
[M+HCOO]- 444.20276 216.0
[M+CH3COO]- 458.21841 222.8
[M+Na-2H]- 420.17923 194.0
[M]+ 399.20401 201.9
[M]- 399.20511 201.9
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.