CID 16728022

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

Structural Information

Molecular Formula
C34H37IN4O6
SMILES
C=CCN(C1CCN(CC1)C[C@@H]2CN(C[C@]2(C3=CC=CC=C3)O)C(=O)C4=CC(=CC=C4)I)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C34H37IN4O6/c1-2-17-38(33(41)45-23-25-11-13-31(14-12-25)39(43)44)30-15-18-36(19-16-30)21-28-22-37(32(40)26-7-6-10-29(35)20-26)24-34(28,42)27-8-4-3-5-9-27/h2-14,20,28,30,42H,1,15-19,21-24H2/t28-,34-/m1/s1
InChIKey
JZLHRDGJIHUHOL-XQJOSWFISA-N
Compound name
(4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-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

724.1758 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.18308 257.6
[M+Na]+ 747.16502 247.1
[M-H]- 723.16852 260.0
[M+NH4]+ 742.20962 252.4
[M+K]+ 763.13896 244.9
[M+H-H2O]+ 707.17306 244.2
[M+HCOO]- 769.17400 264.0
[M+CH3COO]- 783.18965 260.2
[M+Na-2H]- 745.15047 242.4
[M]+ 724.17525 248.3
[M]- 724.17635 248.3
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.