CID 490021

(4-nitrophenyl)methyl n-allyl-n-[1-[[(3s,4s)-1-(naphthalene-2-carbonyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-piperidyl]carbamate

Structural Information

Molecular Formula
C38H40N4O5
SMILES
C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4=CC5=CC=CC=C5C=C4)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C38H40N4O5/c1-2-20-41(38(44)47-27-28-12-16-35(17-13-28)42(45)46)34-18-21-39(22-19-34)24-33-25-40(26-36(33)30-9-4-3-5-10-30)37(43)32-15-14-29-8-6-7-11-31(29)23-32/h2-17,23,33-34,36H,1,18-22,24-27H2/t33-,36+/m0/s1
InChIKey
SLLSWTMNCHSFLT-MSEJLTFDSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[[(3S,4S)-1-(naphthalene-2-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.29987 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.30715 251.9
[M+Na]+ 655.28909 246.6
[M-H]- 631.29259 263.2
[M+NH4]+ 650.33369 249.1
[M+K]+ 671.26303 237.1
[M+H-H2O]+ 615.29713 240.4
[M+HCOO]- 677.29807 262.4
[M+CH3COO]- 691.31372 263.5
[M+Na-2H]- 653.27454 247.1
[M]+ 632.29932 244.8
[M]- 632.30042 244.8
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.