CID 6478598

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

Structural Information

Molecular Formula
C32H30N2O7S
SMILES
CC1=CC=C(C=C1)CCNS(=O)(=O)C2=CC=CC3=C2C=CC=C3NC(=O)/C=C/C4=CC(=C(C=C4)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H30N2O7S/c1-21-10-12-24(13-11-21)18-19-33-42(38,39)31-9-5-6-26-27(31)7-4-8-28(26)34-32(37)17-15-25-14-16-29(40-22(2)35)30(20-25)41-23(3)36/h4-17,20,33H,18-19H2,1-3H3,(H,34,37)/b17-15+
InChIKey
JZTLXLUSCJREJB-BMRADRMJSA-N
Compound name
[2-acetyloxy-4-[(E)-3-[[5-[2-(4-methylphenyl)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

586.17737 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.18465 240.2
[M+Na]+ 609.16659 242.6
[M-H]- 585.17009 249.1
[M+NH4]+ 604.21119 242.7
[M+K]+ 625.14053 238.5
[M+H-H2O]+ 569.17463 228.7
[M+HCOO]- 631.17557 253.5
[M+CH3COO]- 645.19122 259.8
[M+Na-2H]- 607.15204 240.3
[M]+ 586.17682 246.7
[M]- 586.17792 246.7
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.