CID 476900

M-fluorophenylalanyl-upoc

Structural Information

Molecular Formula
C19H21FN4O8
SMILES
C1=CC(=CC(=C1)F)C[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N
InChI
InChI=1S/C19H21FN4O8/c20-9-3-1-2-8(6-9)7-10(21)16(28)23-12(18(29)30)15-13(26)14(27)17(32-15)24-5-4-11(25)22-19(24)31/h1-6,10,12-15,17,26-27H,7,21H2,(H,23,28)(H,29,30)(H,22,25,31)/t10-,12-,13-,14+,15+,17+/m0/s1
InChIKey
UEWKJZUPCARHPP-QCMJXSQVSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.13434 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.14162 199.4
[M+Na]+ 475.12356 202.8
[M-H]- 451.12706 201.3
[M+NH4]+ 470.16816 201.5
[M+K]+ 491.09750 200.9
[M+H-H2O]+ 435.13160 189.5
[M+HCOO]- 497.13254 210.1
[M+CH3COO]- 511.14819 230.3
[M+Na-2H]- 473.10901 193.8
[M]+ 452.13379 195.3
[M]- 452.13489 195.3
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.