CID 49767817

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]dodecyl]-

Structural Information

Molecular Formula
C37H45N5O6
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)NCCCCCCCCCCCCNC(=O)CC4=CN(C(=O)NC4=O)[C@H]5C=C[C@H](O5)CO
InChI
InChI=1S/C37H45N5O6/c43-25-27-19-20-33(48-27)42-24-26(35(45)41-37(42)47)23-32(44)38-21-13-7-5-3-1-2-4-6-8-14-22-39-36(46)34-28-15-9-11-17-30(28)40-31-18-12-10-16-29(31)34/h9-12,15-20,24,27,33,43H,1-8,13-14,21-23,25H2,(H,38,44)(H,39,46)(H,41,45,47)/t27-,33+/m0/s1
InChIKey
PPHZADJMGBEBPX-VCTRWQRLSA-N
Compound name
N-[12-[[2-[1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]acetyl]amino]dodecyl]acridine-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

655.337 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.34428 259.1
[M+Na]+ 678.32622 259.9
[M-H]- 654.32972 263.5
[M+NH4]+ 673.37082 254.7
[M+K]+ 694.30016 253.4
[M+H-H2O]+ 638.33426 245.4
[M+HCOO]- 700.33520 270.0
[M+CH3COO]- 714.35085 272.7
[M+Na-2H]- 676.31167 256.7
[M]+ 655.33645 264.4
[M]- 655.33755 264.4
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.