CID 9954017

556835-30-4

Structural Information

Molecular Formula
C26H34N2O3
SMILES
C[C@@H]1CC[C@H](N1CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N4CCOCC4)C
InChI
InChI=1S/C26H34N2O3/c1-20-4-5-21(2)28(20)14-3-17-31-25-12-10-23(11-13-25)22-6-8-24(9-7-22)26(29)27-15-18-30-19-16-27/h6-13,20-21H,3-5,14-19H2,1-2H3/t20-,21-/m1/s1
InChIKey
CFUHKRLMDNFZED-NHCUHLMSSA-N
Compound name
[4-[4-[3-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]phenyl]-morpholin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

13
Patents

422.25696 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.26424 207.2
[M+Na]+ 445.24618 209.2
[M-H]- 421.24968 216.1
[M+NH4]+ 440.29078 213.8
[M+K]+ 461.22012 205.0
[M+H-H2O]+ 405.25422 195.2
[M+HCOO]- 467.25516 219.7
[M+CH3COO]- 481.27081 226.8
[M+Na-2H]- 443.23163 202.1
[M]+ 422.25641 204.5
[M]- 422.25751 204.5
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