CID 495953

Nsc674185

Structural Information

Molecular Formula
C21H24BrN4O9P
SMILES
COC(=O)C(CC1=CNC2=CC=CC=C21)NP(=O)(O)OC[C@H]3[C@@H](C[C@H](O3)N4C=C(C(=O)NC4=O)Br)O
InChI
InChI=1S/C21H24BrN4O9P/c1-33-20(29)15(6-11-8-23-14-5-3-2-4-12(11)14)25-36(31,32)34-10-17-16(27)7-18(35-17)26-9-13(22)19(28)24-21(26)30/h2-5,8-9,15-18,23,27H,6-7,10H2,1H3,(H,24,28,30)(H2,25,31,32)/t15?,16-,17+,18+/m1/s1
InChIKey
WYDFMTIICROOBI-LQJOAVHCSA-N
Compound name
[(2S,3R,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.04645 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.05373 223.3
[M+Na]+ 609.03567 228.2
[M-H]- 585.03917 228.1
[M+NH4]+ 604.08027 226.4
[M+K]+ 625.00961 220.4
[M+H-H2O]+ 569.04371 218.6
[M+HCOO]- 631.04465 236.7
[M+CH3COO]- 645.06030 241.6
[M+Na-2H]- 607.02112 220.0
[M]+ 586.04590 242.9
[M]- 586.04700 242.9
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.