CID 496362

Nsc687017

Structural Information

Molecular Formula
C17H18N4O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]3[C@H](O2)COC(N3O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H18N4O7/c1-9-7-19(17(23)18-15(9)22)14-6-12-13(28-14)8-27-16(20(12)24)10-2-4-11(5-3-10)21(25)26/h2-5,7,12-14,16,24H,6,8H2,1H3,(H,18,22,23)/t12-,13-,14-,16?/m1/s1
InChIKey
DJZBWDLWNYJLKX-QFBZGTDSSA-N
Compound name
1-[(4aS,6R,7aR)-1-hydroxy-2-(4-nitrophenyl)-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

390.11755 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12483 188.0
[M+Na]+ 413.10677 194.2
[M-H]- 389.11027 194.3
[M+NH4]+ 408.15137 192.6
[M+K]+ 429.08071 187.4
[M+H-H2O]+ 373.11481 182.6
[M+HCOO]- 435.11575 200.2
[M+CH3COO]- 449.13140 210.2
[M+Na-2H]- 411.09222 191.4
[M]+ 390.11700 185.3
[M]- 390.11810 185.3
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.