CID 387061

Nsc680451

Structural Information

Molecular Formula
C28H25N5O6S
SMILES
CCOC(=O)CNC(=O)C1=CC=CC2=C(C3=CC=CC=C3N=C21)NC4=CC=C(C=C4)S(=O)(=O)NC5=NOC(=C5)C
InChI
InChI=1S/C28H25N5O6S/c1-3-38-25(34)16-29-28(35)22-9-6-8-21-26(20-7-4-5-10-23(20)31-27(21)22)30-18-11-13-19(14-12-18)40(36,37)33-24-15-17(2)39-32-24/h4-15H,3,16H2,1-2H3,(H,29,35)(H,30,31)(H,32,33)
InChIKey
XOMWXPJVJVMVQC-UHFFFAOYSA-N
Compound name
ethyl 2-[[9-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]acridine-4-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.1525 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.15978 229.0
[M+Na]+ 582.14172 234.8
[M-H]- 558.14522 239.0
[M+NH4]+ 577.18632 231.7
[M+K]+ 598.11566 231.4
[M+H-H2O]+ 542.14976 218.6
[M+HCOO]- 604.15070 243.9
[M+CH3COO]- 618.16635 256.2
[M+Na-2H]- 580.12717 234.9
[M]+ 559.15195 237.1
[M]- 559.15305 237.1
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.