CID 483328

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

Structural Information

Molecular Formula
C25H31FN5O8P
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)OCCC#N)F
InChI
InChI=1S/C25H31FN5O8P/c1-15-13-31(25(34)29-23(15)32)22-11-18(26)21(39-22)14-38-40(35,37-9-5-8-27)30-20(24(33)36-2)10-16-12-28-19-7-4-3-6-17(16)19/h3-4,6-7,12,15,18,20-22,28H,5,9-11,13-14H2,1-2H3,(H,30,35)(H,29,32,34)/t15?,18-,20-,21+,22+,40?/m0/s1
InChIKey
ZJBNBFZSRUJFOS-GDLNKANRSA-N
Compound name
methyl (2S)-2-[[2-cyanoethoxy-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.18945 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.19673 219.0
[M+Na]+ 602.17867 221.4
[M-H]- 578.18217 218.4
[M+NH4]+ 597.22327 218.5
[M+K]+ 618.15261 218.4
[M+H-H2O]+ 562.18671 200.4
[M+HCOO]- 624.18765 228.4
[M+CH3COO]- 638.20330 257.5
[M+Na-2H]- 600.16412 212.1
[M]+ 579.18890 213.9
[M]- 579.19000 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.