CID 510965

3-[(2r,4s,5r)-4-chloro-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-octyl-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C19H27ClN2O4
SMILES
CCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)Cl
InChI
InChI=1S/C19H27ClN2O4/c1-2-3-4-5-6-7-8-14-9-13-11-22(19(24)21-18(13)25-14)17-10-15(20)16(12-23)26-17/h9,11,15-17,23H,2-8,10,12H2,1H3/t15-,16+,17+/m0/s1
InChIKey
ZXHBWOZBDLRWNJ-GVDBMIGSSA-N
Compound name
3-[(2R,4S,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.16592 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17320 192.9
[M+Na]+ 405.15514 202.1
[M-H]- 381.15864 198.0
[M+NH4]+ 400.19974 204.8
[M+K]+ 421.12908 197.9
[M+H-H2O]+ 365.16318 185.8
[M+HCOO]- 427.16412 205.5
[M+CH3COO]- 441.17977 215.1
[M+Na-2H]- 403.14059 191.3
[M]+ 382.16537 201.8
[M]- 382.16647 201.8
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.