CID 496710

Nsc697599

Structural Information

Molecular Formula
C19H31N3O5S2
SMILES
CCSC(CCCC1N([C@@H]2C[C@@H](O[C@@H]2CO1)N3C=C(C(=O)NC3=O)C)O)SCC
InChI
InChI=1S/C19H31N3O5S2/c1-4-28-17(29-5-2)8-6-7-15-22(25)13-9-16(27-14(13)11-26-15)21-10-12(3)18(23)20-19(21)24/h10,13-17,25H,4-9,11H2,1-3H3,(H,20,23,24)/t13-,14-,15?,16-/m1/s1
InChIKey
KJMRSHHNBJMASX-QRBDLBBESA-N
Compound name
1-[(4aS,6R,7aR)-2-[4,4-bis(ethylsulfanyl)butyl]-1-hydroxy-2,4,4a,6,7,7a-hexahydrofuro[3,2-d][1,3]oxazin-6-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.1705 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.17778 201.6
[M+Na]+ 468.15972 207.5
[M-H]- 444.16322 202.8
[M+NH4]+ 463.20432 207.0
[M+K]+ 484.13366 203.1
[M+H-H2O]+ 428.16776 195.2
[M+HCOO]- 490.16870 201.3
[M+CH3COO]- 504.18435 224.8
[M+Na-2H]- 466.14517 196.0
[M]+ 445.16995 206.2
[M]- 445.17105 206.2
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.