CID 397709

Nsc706110

Structural Information

Molecular Formula
C21H27N3O5Se
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)COC(N3O)CCCC[Se]C4=CC=CC=C4
InChI
InChI=1S/C21H27N3O5Se/c1-14-12-23(21(26)22-20(14)25)19-11-16-17(29-19)13-28-18(24(16)27)9-5-6-10-30-15-7-3-2-4-8-15/h2-4,7-8,12,16-19,27H,5-6,9-11,13H2,1H3,(H,22,25,26)/t16-,17-,18?,19-/m1/s1
InChIKey
FAOVCPOCEBNGFS-XGNHVKOBSA-N
Compound name
1-[(4aS,6R,7aR)-1-hydroxy-2-(4-phenylselanylbutyl)-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

481.1116 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.11888 213.8
[M+Na]+ 504.10082 219.3
[M-H]- 480.10432 218.1
[M+NH4]+ 499.14542 217.8
[M+K]+ 520.07476 214.7
[M+H-H2O]+ 464.10886 202.5
[M+HCOO]- 526.10980 222.8
[M+CH3COO]- 540.12545 219.8
[M+Na-2H]- 502.08627 210.4
[M]+ 481.11105 213.7
[M]- 481.11215 213.7
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.