CID 16728023

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

Structural Information

Molecular Formula
C38H40N4O6
SMILES
C=CCN(C1CCN(CC1)C[C@@H]2CN(C[C@]2(C3=CC=CC=C3)O)C(=O)C4=CC=CC5=CC=CC=C54)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C38H40N4O6/c1-2-21-41(37(44)48-26-28-15-17-33(18-16-28)42(46)47)32-19-22-39(23-20-32)24-31-25-40(27-38(31,45)30-11-4-3-5-12-30)36(43)35-14-8-10-29-9-6-7-13-34(29)35/h2-18,31-32,45H,1,19-27H2/t31-,38-/m1/s1
InChIKey
CEDJEVWKOAGGNC-XWDCEDKXSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(naphthalene-1-carbonyl)-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

648.2948 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30208 252.6
[M+Na]+ 671.28402 247.7
[M-H]- 647.28752 263.0
[M+NH4]+ 666.32862 250.5
[M+K]+ 687.25796 239.1
[M+H-H2O]+ 631.29206 241.6
[M+HCOO]- 693.29300 261.9
[M+CH3COO]- 707.30865 262.9
[M+Na-2H]- 669.26947 249.5
[M]+ 648.29425 245.7
[M]- 648.29535 245.7
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.