CID 3086929

Suam 1293

Structural Information

Molecular Formula
C27H34N2O3
SMILES
C1CCN(C1)C(=O)[C@@H]2CCCN2C(=O)CCCOC3=CC=CC=C3CCC4=CC=CC=C4
InChI
InChI=1S/C27H34N2O3/c30-26(29-20-8-13-24(29)27(31)28-18-6-7-19-28)15-9-21-32-25-14-5-4-12-23(25)17-16-22-10-2-1-3-11-22/h1-5,10-12,14,24H,6-9,13,15-21H2/t24-/m0/s1
InChIKey
MDCLEYBSFJDUNR-DEOSSOPVSA-N
Compound name
4-[2-(2-phenylethyl)phenoxy]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

434.25696 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.26424 209.4
[M+Na]+ 457.24618 209.6
[M-H]- 433.24968 217.6
[M+NH4]+ 452.29078 218.1
[M+K]+ 473.22012 204.6
[M+H-H2O]+ 417.25422 197.9
[M+HCOO]- 479.25516 224.0
[M+CH3COO]- 493.27081 226.0
[M+Na-2H]- 455.23163 201.9
[M]+ 434.25641 206.6
[M]- 434.25751 206.6
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

patents stripe