CID 3012246

Chembl3142473

Structural Information

Molecular Formula
C20H30N2O4S
SMILES
CCCCCCCCCC1=CC2=CN(C(=O)N=C2S1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C20H30N2O4S/c1-2-3-4-5-6-7-8-9-15-10-14-12-22(20(25)21-19(14)27-15)18-11-16(24)17(13-23)26-18/h10,12,16-18,23-24H,2-9,11,13H2,1H3/t16-,17+,18+/m0/s1
InChIKey
RYSZXLRUMKANPA-RCCFBDPRSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nonylthieno[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.19263 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19991 194.6
[M+Na]+ 417.18185 202.6
[M-H]- 393.18535 198.1
[M+NH4]+ 412.22645 206.7
[M+K]+ 433.15579 197.8
[M+H-H2O]+ 377.18989 188.2
[M+HCOO]- 439.19083 206.7
[M+CH3COO]- 453.20648 215.4
[M+Na-2H]- 415.16730 190.3
[M]+ 394.19208 202.3
[M]- 394.19318 202.3
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.