CID 473849

210469-30-0

Structural Information

Molecular Formula
C36H47N7O5
SMILES
CC1=C2C=CC(=NN2C(=N1)CCCCCCC(=O)C3=CC=CC=C3)NCCCCCCNCC4=CN(C(=O)NC4=O)[C@H]5C=C[C@H](O5)CO
InChI
InChI=1S/C36H47N7O5/c1-26-30-18-19-32(41-43(30)33(39-26)16-10-3-2-9-15-31(45)27-13-7-6-8-14-27)38-22-12-5-4-11-21-37-23-28-24-42(36(47)40-35(28)46)34-20-17-29(25-44)48-34/h6-8,13-14,17-20,24,29,34,37,44H,2-5,9-12,15-16,21-23,25H2,1H3,(H,38,41)(H,40,46,47)/t29-,34+/m0/s1
InChIKey
ZPGKIULTPOIEHD-ZBWWXOROSA-N
Compound name
1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-[[6-[[5-methyl-7-(7-oxo-7-phenylheptyl)imidazo[1,5-b]pyridazin-2-yl]amino]hexylamino]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

657.3639 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.37118 256.7
[M+Na]+ 680.35312 258.7
[M-H]- 656.35662 262.5
[M+NH4]+ 675.39772 250.9
[M+K]+ 696.32706 251.2
[M+H-H2O]+ 640.36116 243.0
[M+HCOO]- 702.36210 268.6
[M+CH3COO]- 716.37775 272.4
[M+Na-2H]- 678.33857 251.5
[M]+ 657.36335 262.8
[M]- 657.36445 262.8
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.