CID 496711

Nsc697600

Structural Information

Molecular Formula
C19H23N3O5Se
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)COC(N3O)CC[Se]C4=CC=CC=C4
InChI
InChI=1S/C19H23N3O5Se/c1-12-10-21(19(24)20-18(12)23)17-9-14-15(27-17)11-26-16(22(14)25)7-8-28-13-5-3-2-4-6-13/h2-6,10,14-17,25H,7-9,11H2,1H3,(H,20,23,24)/t14-,15-,16?,17-/m1/s1
InChIKey
QHHRPSDQDLJQNP-FRBBGCKASA-N
Compound name
1-[(4aS,6R,7aR)-1-hydroxy-2-(2-phenylselanylethyl)-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

453.0803 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.08758 205.1
[M+Na]+ 476.06952 211.6
[M-H]- 452.07302 209.9
[M+NH4]+ 471.11412 210.3
[M+K]+ 492.04346 207.4
[M+H-H2O]+ 436.07756 194.2
[M+HCOO]- 498.07850 214.9
[M+CH3COO]- 512.09415 212.1
[M+Na-2H]- 474.05497 202.7
[M]+ 453.07975 204.5
[M]- 453.08085 204.5
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.