CID 6478595

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

Structural Information

Molecular Formula
C31H27BrN2O7S
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC3=C2C=CC=C3S(=O)(=O)NCCC4=CC=C(C=C4)Br)OC(=O)C
InChI
InChI=1S/C31H27BrN2O7S/c1-20(35)40-28-15-11-23(19-29(28)41-21(2)36)12-16-31(37)34-27-7-3-6-26-25(27)5-4-8-30(26)42(38,39)33-18-17-22-9-13-24(32)14-10-22/h3-16,19,33H,17-18H2,1-2H3,(H,34,37)/b16-12+
InChIKey
PMESNFOZPZYIBL-FOWTUZBSSA-N
Compound name
[2-acetyloxy-4-[(E)-3-[[5-[2-(4-bromophenyl)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

650.0722 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.07948 235.1
[M+Na]+ 673.06142 239.7
[M-H]- 649.06492 245.6
[M+NH4]+ 668.10602 239.2
[M+K]+ 689.03536 228.5
[M+H-H2O]+ 633.06946 229.9
[M+HCOO]- 695.07040 246.4
[M+CH3COO]- 709.08605 261.4
[M+Na-2H]- 671.04687 237.0
[M]+ 650.07165 258.7
[M]- 650.07275 258.7
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.