CID 495951

Nsc674183

Structural Information

Molecular Formula
C19H23BrN3O9P
SMILES
COC(=O)C(CC1=CC=CC=C1)NP(=O)(O)OC[C@H]2[C@@H](C[C@H](O2)N3C=C(C(=O)NC3=O)Br)O
InChI
InChI=1S/C19H23BrN3O9P/c1-30-18(26)13(7-11-5-3-2-4-6-11)22-33(28,29)31-10-15-14(24)8-16(32-15)23-9-12(20)17(25)21-19(23)27/h2-6,9,13-16,24H,7-8,10H2,1H3,(H,21,25,27)(H2,22,28,29)/t13?,14-,15+,16+/m1/s1
InChIKey
URPKEYXONVTBBA-BSLWCIKASA-N
Compound name
[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.0355 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.04278 215.0
[M+Na]+ 570.02472 219.8
[M-H]- 546.02822 220.1
[M+NH4]+ 565.06932 218.8
[M+K]+ 585.99866 211.6
[M+H-H2O]+ 530.03276 209.1
[M+HCOO]- 592.03370 230.2
[M+CH3COO]- 606.04935 236.3
[M+Na-2H]- 568.01017 212.4
[M]+ 547.03495 234.6
[M]- 547.03605 234.6
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.