CID 473850

210469-31-1

Structural Information

Molecular Formula
C38H51N7O5
SMILES
CC1=C2C=CC(=NN2C(=N1)CCCCCCC(=O)C3=CC=CC=C3)NCCCCCCCCNCC4=CN(C(=O)NC4=O)[C@H]5C=C[C@H](O5)CO
InChI
InChI=1S/C38H51N7O5/c1-28-32-20-21-34(43-45(32)35(41-28)18-12-5-4-11-17-33(47)29-15-9-8-10-16-29)40-24-14-7-3-2-6-13-23-39-25-30-26-44(38(49)42-37(30)48)36-22-19-31(27-46)50-36/h8-10,15-16,19-22,26,31,36,39,46H,2-7,11-14,17-18,23-25,27H2,1H3,(H,40,43)(H,42,48,49)/t31-,36+/m0/s1
InChIKey
PDVLRLPXPLUZMT-SVXHESJVSA-N
Compound name
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-[[8-[[5-methyl-7-(7-oxo-7-phenylheptyl)imidazo[1,5-b]pyridazin-2-yl]amino]octylamino]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

685.39514 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.40242 263.9
[M+Na]+ 708.38436 264.8
[M-H]- 684.38786 269.3
[M+NH4]+ 703.42896 256.9
[M+K]+ 724.35830 257.1
[M+H-H2O]+ 668.39240 249.9
[M+HCOO]- 730.39334 275.1
[M+CH3COO]- 744.40899 277.6
[M+Na-2H]- 706.36981 257.9
[M]+ 685.39459 270.5
[M]- 685.39569 270.5
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.