CID 6320589

Benzenesulfonamide, n-methyl-n-[2-methyl-4-[octahydro-2-oxo-1-(4-nitro-phenylmethyl)-1,6-naphthyridin-6(2h)-yl]-2-phenylbutyl]-

Structural Information

Molecular Formula
C33H40N4O5S
SMILES
CC(CCN1CCC2C(C1)CCC(=O)N2CC3=CC=C(C=C3)[N+](=O)[O-])(CN(C)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H40N4O5S/c1-33(28-9-5-3-6-10-28,25-34(2)43(41,42)30-11-7-4-8-12-30)20-22-35-21-19-31-27(24-35)15-18-32(38)36(31)23-26-13-16-29(17-14-26)37(39)40/h3-14,16-17,27,31H,15,18-25H2,1-2H3
InChIKey
IEDCJTYQQDVHAW-UHFFFAOYSA-N
Compound name
N-methyl-N-[2-methyl-4-[1-[(4-nitrophenyl)methyl]-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]-2-phenylbutyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.2719 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.27918 240.6
[M+Na]+ 627.26112 237.3
[M-H]- 603.26462 248.7
[M+NH4]+ 622.30572 238.6
[M+K]+ 643.23506 228.1
[M+H-H2O]+ 587.26916 231.2
[M+HCOO]- 649.27010 245.8
[M+CH3COO]- 663.28575 256.8
[M+Na-2H]- 625.24657 244.8
[M]+ 604.27135 236.0
[M]- 604.27245 236.0
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.