CID 490022

Chembl328260

Structural Information

Molecular Formula
C34H44N4O5
SMILES
C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4CCCCC4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C34H44N4O5/c1-2-19-37(34(40)43-25-26-13-15-31(16-14-26)38(41)42)30-17-20-35(21-18-30)22-29-23-36(33(39)28-11-7-4-8-12-28)24-32(29)27-9-5-3-6-10-27/h2-3,5-6,9-10,13-16,28-30,32H,1,4,7-8,11-12,17-25H2/t29-,32+/m0/s1
InChIKey
CHQDHAHHPHGSMK-BHDXBOSCSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

588.3312 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33848 242.6
[M+Na]+ 611.32042 235.0
[M-H]- 587.32392 252.4
[M+NH4]+ 606.36502 240.9
[M+K]+ 627.29436 226.6
[M+H-H2O]+ 571.32846 232.4
[M+HCOO]- 633.32940 251.3
[M+CH3COO]- 647.34505 254.5
[M+Na-2H]- 609.30587 235.0
[M]+ 588.33065 231.5
[M]- 588.33175 231.5
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

No patent data available for this compound.