CID 496478

Nsc690595

Structural Information

Molecular Formula
C23H28N7O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CCP(=O)(NC(CC3=CNC4=CC=CC=C43)C(=O)OC)O)N=[N+]=[N-]
InChI
InChI=1S/C23H28N7O7P/c1-13-12-30(23(33)26-21(13)31)20-10-17(27-29-24)19(37-20)7-8-38(34,35)28-18(22(32)36-2)9-14-11-25-16-6-4-3-5-15(14)16/h3-6,11-12,17-20,25H,7-10H2,1-2H3,(H,26,31,33)(H2,28,34,35)/t17-,18?,19+,20+/m1/s1
InChIKey
KMKABYZVFPQORS-OFURLBHNSA-N
Compound name
2-[(2S,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl-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

545.1788 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.18608 218.6
[M+Na]+ 568.16802 219.4
[M-H]- 544.17152 225.0
[M+NH4]+ 563.21262 219.8
[M+K]+ 584.14196 212.8
[M+H-H2O]+ 528.17606 210.7
[M+HCOO]- 590.17700 241.6
[M+CH3COO]- 604.19265 246.1
[M+Na-2H]- 566.15347 222.2
[M]+ 545.17825 217.3
[M]- 545.17935 217.3
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.