CID 474887

5-[(12-aminododecylamino)methyl]-1-[(2s,5r)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C22H38N4O4
SMILES
C1=C[C@H](O[C@H]1CO)N2C=C(C(=O)NC2=O)CNCCCCCCCCCCCCN
InChI
InChI=1S/C22H38N4O4/c23-13-9-7-5-3-1-2-4-6-8-10-14-24-15-18-16-26(22(29)25-21(18)28)20-12-11-19(17-27)30-20/h11-12,16,19-20,24,27H,1-10,13-15,17,23H2,(H,25,28,29)/t19-,20+/m1/s1
InChIKey
AEBSBTDOYIIPRK-UXHICEINSA-N
Compound name
5-[(12-aminododecylamino)methyl]-1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.2893 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.29658 205.1
[M+Na]+ 445.27852 207.9
[M-H]- 421.28202 205.6
[M+NH4]+ 440.32312 210.9
[M+K]+ 461.25246 202.4
[M+H-H2O]+ 405.28656 194.7
[M+HCOO]- 467.28750 222.0
[M+CH3COO]- 481.30315 228.4
[M+Na-2H]- 443.26397 202.8
[M]+ 422.28875 207.6
[M]- 422.28985 207.6
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.