CID 456517

Dtxsid101006977

Structural Information

Molecular Formula
C19H22N4O9
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](C2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N)O
InChI
InChI=1S/C19H22N4O9/c20-10(7-8-1-3-9(24)4-2-8)16(28)22-12(18(29)30)15-13(26)14(27)17(32-15)23-6-5-11(25)21-19(23)31/h1-6,10,12-15,17,24,26-27H,7,20H2,(H,22,28)(H,29,30)(H,21,25,31)/t10-,12-,13-,14+,15?,17+/m0/s1
InChIKey
OYCLBNIIDBPMMU-NXKZPKCJSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-[(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

450.13867 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.14595 198.6
[M+Na]+ 473.12789 201.1
[M-H]- 449.13139 200.6
[M+NH4]+ 468.17249 200.0
[M+K]+ 489.10183 200.1
[M+H-H2O]+ 433.13593 189.7
[M+HCOO]- 495.13687 209.1
[M+CH3COO]- 509.15252 228.7
[M+Na-2H]- 471.11334 193.5
[M]+ 450.13812 195.2
[M]- 450.13922 195.2
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.