CID 23661637

947303-87-9

Structural Information

Molecular Formula
C25H35N3O2
SMILES
CCN(CC)CC1=CC=C(C=C1)C(=O)N(CCC2=CC=CC=C2OC)[C@@H]3CCNC3
InChI
InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
InChIKey
XKPJTOHUPQWSOJ-HSZRJFAPSA-N
Compound name
4-(diethylaminomethyl)-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

31
References

112
Patents

409.27292 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.280196 204.0
[M+Na]+ 432.262138 204.4
[M-H]- 408.265644 212.1
[M+NH4]+ 427.306743 214.1
[M+K]+ 448.236078 201.0
[M+H-H2O]+ 392.270180 192.9
[M+HCOO]- 454.271121 223.7
[M+CH3COO]- 468.286771 233.5
[M+Na-2H]- 430.247586 200.8
[M]+ 409.27237142 204.1
[M]- 409.27346858 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe