CID 6478594

[2-acetoxy-4-[(e)-3-[[5-[2-(3-nitrophenyl)ethylsulfamoyl]-1-naphthyl]amino]-3-oxo-prop-1-enyl]phenyl] acetate

Structural Information

Molecular Formula
C31H27N3O9S
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)NCCC4=CC(=CC=C4)[N+](=O)[O-])OC(=O)C
InChI
InChI=1S/C31H27N3O9S/c1-20(35)42-28-14-12-23(19-29(28)43-21(2)36)13-15-31(37)33-27-10-4-9-26-25(27)8-5-11-30(26)44(40,41)32-17-16-22-6-3-7-24(18-22)34(38)39/h3-15,18-19,32H,16-17H2,1-2H3,(H,33,37)/b15-13+
InChIKey
NXSZIYQOKOCRKX-FYWRMAATSA-N
Compound name
[2-acetyloxy-4-[(E)-3-[[5-[2-(3-nitrophenyl)ethylsulfamoyl]naphthalen-1-yl]amino]-3-oxoprop-1-enyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.1468 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.15408 241.6
[M+Na]+ 640.13602 240.6
[M-H]- 616.13952 249.8
[M+NH4]+ 635.18062 241.0
[M+K]+ 656.10996 233.5
[M+H-H2O]+ 600.14406 233.7
[M+HCOO]- 662.14500 255.4
[M+CH3COO]- 676.16065 256.9
[M+Na-2H]- 638.12147 245.9
[M]+ 617.14625 245.1
[M]- 617.14735 245.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.