CID 16728020

(4-nitrophenyl)methyl n-allyl-n-[1-[[(3r,4s)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]carbamate

Structural Information

Molecular Formula
C34H44N4O6
SMILES
C=CCN(C1CCN(CC1)C[C@@H]2CN(C[C@]2(C3=CC=CC=C3)O)C(=O)C4CCCCC4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C34H44N4O6/c1-2-19-37(33(40)44-24-26-13-15-31(16-14-26)38(42)43)30-17-20-35(21-18-30)22-29-23-36(32(39)27-9-5-3-6-10-27)25-34(29,41)28-11-7-4-8-12-28/h2,4,7-8,11-16,27,29-30,41H,1,3,5-6,9-10,17-25H2/t29-,34-/m1/s1
InChIKey
YIUCIHPCMLBLOR-ANHUGMMASA-N
Compound name
(4-nitrophenyl)methyl N-[1-[[(3R,4S)-1-(cyclohexanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.3261 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.33338 243.2
[M+Na]+ 627.31532 236.1
[M-H]- 603.31882 252.0
[M+NH4]+ 622.35992 242.2
[M+K]+ 643.28926 228.5
[M+H-H2O]+ 587.32336 233.8
[M+HCOO]- 649.32430 250.8
[M+CH3COO]- 663.33995 253.9
[M+Na-2H]- 625.30077 237.3
[M]+ 604.32555 232.3
[M]- 604.32665 232.3
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.