CID 49767815

9-acridinecarboxamide, n-[8-[[2-[1-[(2r,5s)-2,5-dihydro-5-(hydroxymethyl)-2-furanyl]-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl]acetyl]amino]octyl]-

Structural Information

Molecular Formula
C33H37N5O6
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)NCCCCCCCCNC(=O)CC4=CN(C(=O)NC4=O)[C@H]5C=C[C@H](O5)CO
InChI
InChI=1S/C33H37N5O6/c39-21-23-15-16-29(44-23)38-20-22(31(41)37-33(38)43)19-28(40)34-17-9-3-1-2-4-10-18-35-32(42)30-24-11-5-7-13-26(24)36-27-14-8-6-12-25(27)30/h5-8,11-16,20,23,29,39H,1-4,9-10,17-19,21H2,(H,34,40)(H,35,42)(H,37,41,43)/t23-,29+/m0/s1
InChIKey
KNSOHSWQTZSAJS-MUAVYFROSA-N
Compound name
N-[8-[[2-[1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]acetyl]amino]octyl]acridine-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.2744 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.28168 243.5
[M+Na]+ 622.26362 246.3
[M-H]- 598.26712 248.7
[M+NH4]+ 617.30822 241.5
[M+K]+ 638.23756 240.3
[M+H-H2O]+ 582.27166 230.5
[M+HCOO]- 644.27260 255.8
[M+CH3COO]- 658.28825 261.9
[M+Na-2H]- 620.24907 242.9
[M]+ 599.27385 247.8
[M]- 599.27495 247.8
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.