CID 473852

210469-33-3

Structural Information

Molecular Formula
C42H59N7O5
SMILES
CC1=C2C=CC(=NN2C(=N1)CCCCCCC(=O)C3=CC=CC=C3)NCCCCCCCCCCCCNCC4=CN(C(=O)NC4=O)[C@H]5C=C[C@H](O5)CO
InChI
InChI=1S/C42H59N7O5/c1-32-36-24-25-38(47-49(36)39(45-32)22-16-9-8-15-21-37(51)33-19-13-12-14-20-33)44-28-18-11-7-5-3-2-4-6-10-17-27-43-29-34-30-48(42(53)46-41(34)52)40-26-23-35(31-50)54-40/h12-14,19-20,23-26,30,35,40,43,50H,2-11,15-18,21-22,27-29,31H2,1H3,(H,44,47)(H,46,52,53)/t35-,40+/m0/s1
InChIKey
RQUOVQIPYBAAHQ-BFZSYRKTSA-N
Compound name
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-[[12-[[5-methyl-7-(7-oxo-7-phenylheptyl)imidazo[1,5-b]pyridazin-2-yl]amino]dodecylamino]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

741.45776 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.46504 277.9
[M+Na]+ 764.44698 276.9
[M-H]- 740.45048 282.5
[M+NH4]+ 759.49158 268.6
[M+K]+ 780.42092 268.7
[M+H-H2O]+ 724.45502 263.2
[M+HCOO]- 786.45596 287.7
[M+CH3COO]- 800.47161 288.0
[M+Na-2H]- 762.43243 270.3
[M]+ 741.45721 285.5
[M]- 741.45831 285.5
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.