CID 387056

Nsc680446

Structural Information

Molecular Formula
C33H27N5O6S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=CC3=C(C4=CC=CC=C4N=C32)NC5=CC=C(C=C5)S(=O)(=O)NC6=NOC(=C6)C
InChI
InChI=1S/C33H27N5O6S/c1-3-43-33(40)21-11-13-23(14-12-21)35-32(39)27-9-6-8-26-30(25-7-4-5-10-28(25)36-31(26)27)34-22-15-17-24(18-16-22)45(41,42)38-29-19-20(2)44-37-29/h4-19H,3H2,1-2H3,(H,34,36)(H,35,39)(H,37,38)
InChIKey
KAKYIHDUADXFPR-UHFFFAOYSA-N
Compound name
ethyl 4-[[9-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]acridine-4-carbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.1682 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.17548 242.7
[M+Na]+ 644.15742 248.0
[M-H]- 620.16092 255.4
[M+NH4]+ 639.20202 242.4
[M+K]+ 660.13136 244.3
[M+H-H2O]+ 604.16546 231.1
[M+HCOO]- 666.16640 256.8
[M+CH3COO]- 680.18205 248.2
[M+Na-2H]- 642.14287 248.2
[M]+ 621.16765 249.9
[M]- 621.16875 249.9
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.