CID 483384

(4-nitrophenyl)methyl n-[1-[(3s)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenyl-butyl]-4-piperidyl]-n-ethyl-carbamate

Structural Information

Molecular Formula
C33H42N4O6S
SMILES
CCN(C1CCN(CC1)CC[C@](C)(CN(C)S(=O)(=O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C33H42N4O6S/c1-4-36(32(38)43-25-27-15-17-30(18-16-27)37(39)40)29-19-22-35(23-20-29)24-21-33(2,28-11-7-5-8-12-28)26-34(3)44(41,42)31-13-9-6-10-14-31/h5-18,29H,4,19-26H2,1-3H3/t33-/m1/s1
InChIKey
JFGROVXYPLLPTR-MGBGTMOVSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-ethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.28253 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.28981 243.8
[M+Na]+ 645.27175 238.6
[M-H]- 621.27525 253.8
[M+NH4]+ 640.31635 241.7
[M+K]+ 661.24569 232.2
[M+H-H2O]+ 605.27979 234.7
[M+HCOO]- 667.28073 254.2
[M+CH3COO]- 681.29638 262.2
[M+Na-2H]- 643.25720 247.5
[M]+ 622.28198 243.1
[M]- 622.28308 243.1
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.