CID 483327

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

Structural Information

Molecular Formula
C23H30FN4O8P
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)OC)F
InChI
InChI=1S/C23H30FN4O8P/c1-13-11-28(23(31)26-21(13)29)20-9-16(24)19(36-20)12-35-37(32,34-3)27-18(22(30)33-2)8-14-10-25-17-7-5-4-6-15(14)17/h4-7,10,13,16,18-20,25H,8-9,11-12H2,1-3H3,(H,27,32)(H,26,29,31)/t13?,16-,18-,19+,20+,37?/m0/s1
InChIKey
JSIWYKJPTMXTDO-QSLUAGGWSA-N
Compound name
methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-methoxyphosphoryl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.1785 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.18578 219.6
[M+Na]+ 563.16772 220.9
[M-H]- 539.17122 221.9
[M+NH4]+ 558.21232 221.6
[M+K]+ 579.14166 220.2
[M+H-H2O]+ 523.17576 208.0
[M+HCOO]- 585.17670 232.7
[M+CH3COO]- 599.19235 246.1
[M+Na-2H]- 561.15317 212.5
[M]+ 540.17795 219.9
[M]- 540.17905 219.9
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.