CID 3002976

Chembl93139

Structural Information

Molecular Formula
C34H42N4O6S
SMILES
C[C@@](CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C34H42N4O6S/c1-4-22-37(33(39)44-26-28-15-17-31(18-16-28)38(40)41)30-19-23-36(24-20-30)25-21-34(2,29-11-7-5-8-12-29)27-35(3)45(42,43)32-13-9-6-10-14-32/h4-18,30H,1,19-27H2,2-3H3/t34-/m1/s1
InChIKey
NNARXJVWUPPZIP-UUWRZZSWSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

634.28253 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.28981 247.6
[M+Na]+ 657.27175 242.2
[M-H]- 633.27525 257.4
[M+NH4]+ 652.31635 244.9
[M+K]+ 673.24569 235.0
[M+H-H2O]+ 617.27979 238.4
[M+HCOO]- 679.28073 257.8
[M+CH3COO]- 693.29638 264.1
[M+Na-2H]- 655.25720 250.8
[M]+ 634.28198 246.5
[M]- 634.28308 246.5
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.