CID 492110

6-dec-9-ynyl-3-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C21H28N2O5
SMILES
C#CCCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C21H28N2O5/c1-2-3-4-5-6-7-8-9-10-16-11-15-13-23(21(26)22-20(15)27-16)19-12-17(25)18(14-24)28-19/h1,11,13,17-19,24-25H,3-10,12,14H2/t17-,18+,19+/m0/s1
InChIKey
ORUNIDRBDPYQIE-IPMKNSEASA-N
Compound name
6-dec-9-ynyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.19983 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.20711 187.0
[M+Na]+ 411.18905 196.6
[M-H]- 387.19255 187.6
[M+NH4]+ 406.23365 195.2
[M+K]+ 427.16299 190.7
[M+H-H2O]+ 371.19709 172.8
[M+HCOO]- 433.19803 197.1
[M+CH3COO]- 447.21368 220.2
[M+Na-2H]- 409.17450 184.5
[M]+ 388.19928 187.2
[M]- 388.20038 187.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.