CID 15958401

Chembl209538

Structural Information

Molecular Formula
C27H30N2O4
SMILES
COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=CC(=C3)NCC4=COC=C4)OC5CCCC5
InChI
InChI=1S/C27H30N2O4/c1-31-25-10-9-20(13-26(25)33-24-7-2-3-8-24)21-14-27(30)29(17-21)23-6-4-5-22(15-23)28-16-19-11-12-32-18-19/h4-6,9-13,15,18,21,24,28H,2-3,7-8,14,16-17H2,1H3/t21-/m0/s1
InChIKey
NEXSAOOMVDQPHD-NRFANRHFSA-N
Compound name
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[3-(furan-3-ylmethylamino)phenyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.22055 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.22783 204.1
[M+Na]+ 469.20977 207.5
[M-H]- 445.21327 219.5
[M+NH4]+ 464.25437 214.5
[M+K]+ 485.18371 204.0
[M+H-H2O]+ 429.21781 195.3
[M+HCOO]- 491.21875 224.3
[M+CH3COO]- 505.23440 213.1
[M+Na-2H]- 467.19522 198.0
[M]+ 446.22000 204.2
[M]- 446.22110 204.2
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.