CID 473851

210469-32-2

Structural Information

Molecular Formula
C40H55N7O5
SMILES
CC1=C2C=CC(=NN2C(=N1)CCCCCCC(=O)C3=CC=CC=C3)NCCCCCCCCCCNCC4=CN(C(=O)NC4=O)[C@H]5C=C[C@H](O5)CO
InChI
InChI=1S/C40H55N7O5/c1-30-34-22-23-36(45-47(34)37(43-30)20-14-7-6-13-19-35(49)31-17-11-10-12-18-31)42-26-16-9-5-3-2-4-8-15-25-41-27-32-28-46(40(51)44-39(32)50)38-24-21-33(29-48)52-38/h10-12,17-18,21-24,28,33,38,41,48H,2-9,13-16,19-20,25-27,29H2,1H3,(H,42,45)(H,44,50,51)/t33-,38+/m0/s1
InChIKey
HTWVWTCFQZOXJF-MLZZNZMKSA-N
Compound name
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-[[10-[[5-methyl-7-(7-oxo-7-phenylheptyl)imidazo[1,5-b]pyridazin-2-yl]amino]decylamino]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

713.42645 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.43373 271.0
[M+Na]+ 736.41567 270.9
[M-H]- 712.41917 276.0
[M+NH4]+ 731.46027 262.8
[M+K]+ 752.38961 262.9
[M+H-H2O]+ 696.42371 256.6
[M+HCOO]- 758.42465 281.5
[M+CH3COO]- 772.44030 282.8
[M+Na-2H]- 734.40112 264.1
[M]+ 713.42590 278.1
[M]- 713.42700 278.1
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.