CID 67426481

Dtxsid10737254

Structural Information

Molecular Formula
C18H26FN3O4S
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C2OC(CS2)N3C=C(C(=NC3=O)N)F)C(C)C
InChI
InChI=1S/C18H26FN3O4S/c1-9(2)11-5-4-10(3)6-13(11)25-16(23)17-26-14(8-27-17)22-7-12(19)15(20)21-18(22)24/h7,9-11,13-14,17H,4-6,8H2,1-3H3,(H2,20,21,24)/t10-,11+,13-,14?,17?/m1/s1
InChIKey
AUTCQXVTOIJYOT-URSAWGJDSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

399.1628 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.17008 194.0
[M+Na]+ 422.15202 199.4
[M-H]- 398.15552 199.8
[M+NH4]+ 417.19662 202.9
[M+K]+ 438.12596 196.5
[M+H-H2O]+ 382.16006 184.9
[M+HCOO]- 444.16100 202.1
[M+CH3COO]- 458.17665 223.3
[M+Na-2H]- 420.13747 186.3
[M]+ 399.16225 192.5
[M]- 399.16335 192.5
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.