CID 495955

Nsc674189

Structural Information

Molecular Formula
C21H24IN4O9P
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)I)O
InChI
InChI=1S/C21H24IN4O9P/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
NZQNXOYKXRFYCG-LQJOAVHCSA-N
Compound name
[(2S,3R,5S)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-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

634.03253 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.03981 226.6
[M+Na]+ 657.02175 222.7
[M-H]- 633.02525 222.3
[M+NH4]+ 652.06635 223.8
[M+K]+ 672.99569 227.6
[M+H-H2O]+ 617.02979 212.5
[M+HCOO]- 679.03073 237.3
[M+CH3COO]- 693.04638 243.3
[M+Na-2H]- 655.00720 211.5
[M]+ 634.03198 225.8
[M]- 634.03308 225.8
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.