CID 473804

Chembl3350407

Structural Information

Molecular Formula
C22H27N8O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NC)O)N=[N+]=[N-]
InChI
InChI=1S/C22H27N8O7P/c1-12-10-30(22(33)26-20(12)31)19-8-16(27-29-23)18(37-19)11-36-38(34,35)28-17(21(32)24-2)7-13-9-25-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,25H,7-8,11H2,1-2H3,(H,24,32)(H,26,31,33)(H2,28,34,35)/t16-,17-,18+,19+/m0/s1
InChIKey
RQSHCIBUTXSLNV-INDMIFKZSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

546.174 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.18128 214.3
[M+Na]+ 569.16322 214.4
[M-H]- 545.16672 220.9
[M+NH4]+ 564.20782 215.1
[M+K]+ 585.13716 208.4
[M+H-H2O]+ 529.17126 206.2
[M+HCOO]- 591.17220 238.5
[M+CH3COO]- 605.18785 248.6
[M+Na-2H]- 567.14867 237.0
[M]+ 546.17345 212.0
[M]- 546.17455 212.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.