CID 511339

(4-nitrophenyl)methyl 2-[1-[[1-(2-chlorobenzoyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]pent-4-enoate

Structural Information

Molecular Formula
C35H38ClN3O5
SMILES
C=CCC(C1CCN(CC1)CC2CN(CC2C3=CC=CC=C3)C(=O)C4=CC=CC=C4Cl)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C35H38ClN3O5/c1-2-8-30(35(41)44-24-25-13-15-29(16-14-25)39(42)43)27-17-19-37(20-18-27)21-28-22-38(23-32(28)26-9-4-3-5-10-26)34(40)31-11-6-7-12-33(31)36/h2-7,9-16,27-28,30,32H,1,8,17-24H2
InChIKey
KJNSOAMLUATNQT-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl 2-[1-[[1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]pent-4-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.25 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.25728 251.9
[M+Na]+ 638.23922 248.4
[M-H]- 614.24272 261.5
[M+NH4]+ 633.28382 250.0
[M+K]+ 654.21316 237.6
[M+H-H2O]+ 598.24726 242.2
[M+HCOO]- 660.24820 257.4
[M+CH3COO]- 674.26385 253.8
[M+Na-2H]- 636.22467 243.7
[M]+ 615.24945 247.2
[M]- 615.25055 247.2
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

No patent data available for this compound.