CID 495954

Nsc674187

Structural Information

Molecular Formula
C19H23IN3O9P
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)I)O
InChI
InChI=1S/C19H23IN3O9P/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
GVBRVIKSOFNBJJ-BSLWCIKASA-N
Compound name
[(2S,3R,5S)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-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

595.02167 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.02895 223.2
[M+Na]+ 618.01089 218.8
[M-H]- 594.01439 219.1
[M+NH4]+ 613.05549 221.0
[M+K]+ 633.98483 224.2
[M+H-H2O]+ 578.01893 207.8
[M+HCOO]- 640.01987 235.7
[M+CH3COO]- 654.03552 237.9
[M+Na-2H]- 615.99634 207.8
[M]+ 595.02112 221.9
[M]- 595.02222 221.9
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.