CID 3011915

Chembl1791300

Structural Information

Molecular Formula
C17H18N2O4S2
SMILES
C[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3SC4=CC=CC=C4S3
InChI
InChI=1S/C17H18N2O4S2/c1-9-8-19(16(21)18-15(9)20)14-7-11(10(2)22-14)23-17-24-12-5-3-4-6-13(12)25-17/h3-6,8,10-11,14,17H,7H2,1-2H3,(H,18,20,21)/t10-,11+,14-/m1/s1
InChIKey
PMMFJCJGTOFXDG-UHIISALHSA-N
Compound name
1-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.0708 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07808 184.1
[M+Na]+ 401.06002 195.1
[M-H]- 377.06352 192.7
[M+NH4]+ 396.10462 197.8
[M+K]+ 417.03396 190.3
[M+H-H2O]+ 361.06806 179.4
[M+HCOO]- 423.06900 192.9
[M+CH3COO]- 437.08465 194.8
[M+Na-2H]- 399.04547 180.2
[M]+ 378.07025 188.6
[M]- 378.07135 188.6
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.