CID 397708

Nsc706109

Structural Information

Molecular Formula
C20H25N3O5Se
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)COC(N3O)CCC[Se]C4=CC=CC=C4
InChI
InChI=1S/C20H25N3O5Se/c1-13-11-22(20(25)21-19(13)24)18-10-15-16(28-18)12-27-17(23(15)26)8-5-9-29-14-6-3-2-4-7-14/h2-4,6-7,11,15-18,26H,5,8-10,12H2,1H3,(H,21,24,25)/t15-,16-,17?,18-/m1/s1
InChIKey
MWUOUCYQRDVGIW-KTBGXXAUSA-N
Compound name
1-[(4aS,6R,7aR)-1-hydroxy-2-(3-phenylselanylpropyl)-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

467.09595 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.10323 209.5
[M+Na]+ 490.08517 215.5
[M-H]- 466.08867 214.0
[M+NH4]+ 485.12977 214.1
[M+K]+ 506.05911 211.0
[M+H-H2O]+ 450.09321 198.4
[M+HCOO]- 512.09415 218.8
[M+CH3COO]- 526.10980 216.0
[M+Na-2H]- 488.07062 206.6
[M]+ 467.09540 209.1
[M]- 467.09650 209.1
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.