CID 483329

(s)-2-[3-fluoro-5-(5-methyl-2,4-dioxo-tetrahydro-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphorylamino}-3-(1h-indol-3-yl)-propionic acid methyl ester

Structural Information

Molecular Formula
C22H28FN4O8P
SMILES
CC1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC)O)F
InChI
InChI=1S/C22H28FN4O8P/c1-12-10-27(22(30)25-20(12)28)19-8-15(23)18(35-19)11-34-36(31,32)26-17(21(29)33-2)7-13-9-24-16-6-4-3-5-14(13)16/h3-6,9,12,15,17-19,24H,7-8,10-11H2,1-2H3,(H,25,28,30)(H2,26,31,32)/t12?,15-,17-,18+,19+/m0/s1
InChIKey
OGIPMULLGVTHLZ-XUXVBGISSA-N
Compound name
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.1629 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.17018 215.7
[M+Na]+ 549.15212 217.0
[M-H]- 525.15562 216.9
[M+NH4]+ 544.19672 217.6
[M+K]+ 565.12606 215.8
[M+H-H2O]+ 509.16016 204.5
[M+HCOO]- 571.16110 227.7
[M+CH3COO]- 585.17675 241.5
[M+Na-2H]- 547.13757 208.7
[M]+ 526.16235 213.9
[M]- 526.16345 213.9
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.