CID 473371

Chembl3349833

Structural Information

Molecular Formula
C20H23N4O10P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H23N4O10P/c1-12-10-23(20(27)21-18(12)25)17-9-8-16(33-17)11-32-35(30,22-13(2)19(26)31-3)34-15-6-4-14(5-7-15)24(28)29/h4-10,13,16-17H,11H2,1-3H3,(H,22,30)(H,21,25,27)/t13?,16-,17+,35?/m0/s1
InChIKey
XAPPZMYYYMSJIW-PSWLBWAPSA-N
Compound name
methyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

510.11517 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.12245 206.5
[M+Na]+ 533.10439 208.2
[M-H]- 509.10789 212.8
[M+NH4]+ 528.14899 207.9
[M+K]+ 549.07833 205.1
[M+H-H2O]+ 493.11243 198.4
[M+HCOO]- 555.11337 229.2
[M+CH3COO]- 569.12902 234.0
[M+Na-2H]- 531.08984 209.7
[M]+ 510.11462 209.9
[M]- 510.11572 209.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.