CID 387525

Nsc681431

Structural Information

Molecular Formula
C32H39N5O6
SMILES
CCCCCCN1C(=O)C(=C(NC1=O)C(=O)OCCCCCC)NC(=O)CNC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4N3
InChI
InChI=1S/C32H39N5O6/c1-3-5-7-11-17-37-30(40)27(28(36-32(37)42)31(41)43-18-12-8-6-4-2)35-26(38)20-33-21-15-16-23-25(19-21)34-24-14-10-9-13-22(24)29(23)39/h9-10,13-16,19,33H,3-8,11-12,17-18,20H2,1-2H3,(H,34,39)(H,35,38)(H,36,42)
InChIKey
RTGHYLUXUAVIRD-UHFFFAOYSA-N
Compound name
hexyl 3-hexyl-2,4-dioxo-5-[[2-[(9-oxo-10H-acridin-3-yl)amino]acetyl]amino]-1H-pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.29004 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.29732 244.9
[M+Na]+ 612.27926 249.1
[M-H]- 588.28276 246.1
[M+NH4]+ 607.32386 243.4
[M+K]+ 628.25320 241.8
[M+H-H2O]+ 572.28730 231.6
[M+HCOO]- 634.28824 257.8
[M+CH3COO]- 648.30389 263.2
[M+Na-2H]- 610.26471 245.1
[M]+ 589.28949 251.0
[M]- 589.29059 251.0
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.