CID 51410

1-hexanesulfonanilide, 4'-(3-acetamido-9-acridinylamino)-3'-methoxy-, hydrochloride, dihydrate

Structural Information

Molecular Formula
C28H32N4O4S
SMILES
CCCCCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=C(C=CC3=NC4=CC=CC=C42)NC(=O)C)OC
InChI
InChI=1S/C28H32N4O4S/c1-4-5-6-9-16-37(34,35)32-21-13-15-26(27(18-21)36-3)31-28-22-10-7-8-11-24(22)30-25-14-12-20(17-23(25)28)29-19(2)33/h7-8,10-15,17-18,32H,4-6,9,16H2,1-3H3,(H,29,33)(H,30,31)
InChIKey
ILNBLENXTKFJOE-UHFFFAOYSA-N
Compound name
N-[9-[4-(hexylsulfonylamino)-2-methoxyanilino]acridin-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.2144 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.22168 223.9
[M+Na]+ 543.20362 229.1
[M-H]- 519.20712 230.0
[M+NH4]+ 538.24822 229.8
[M+K]+ 559.17756 222.9
[M+H-H2O]+ 503.21166 212.9
[M+HCOO]- 565.21260 239.1
[M+CH3COO]- 579.22825 253.0
[M+Na-2H]- 541.18907 229.6
[M]+ 520.21385 231.2
[M]- 520.21495 231.2
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.