CID 6478593

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

Structural Information

Molecular Formula
C31H27FN2O7S
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)F)OC(=O)C
InChI
InChI=1S/C31H27FN2O7S/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
ZUKXQNZXUQVDLG-FOWTUZBSSA-N
Compound name
[2-acetyloxy-4-[(E)-3-[[5-[2-(4-fluorophenyl)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

590.1523 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.15958 239.1
[M+Na]+ 613.14152 242.1
[M-H]- 589.14502 246.7
[M+NH4]+ 608.18612 241.4
[M+K]+ 629.11546 237.5
[M+H-H2O]+ 573.14956 226.8
[M+HCOO]- 635.15050 251.6
[M+CH3COO]- 649.16615 259.5
[M+Na-2H]- 611.12697 239.1
[M]+ 590.15175 244.4
[M]- 590.15285 244.4
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.