CID 476161

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C19H22N4O8
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=CC(=O)NC3=O)O)N
InChI
InChI=1S/C19H22N4O8/c1-30-10-4-2-9(3-5-10)8-11(20)16(26)22-13-14(25)17(31-15(13)18(27)28)23-7-6-12(24)21-19(23)29/h2-7,11,13-15,17,25H,8,20H2,1H3,(H,22,26)(H,27,28)(H,21,24,29)/t11-,13-,14+,15-,17+/m0/s1
InChIKey
UEJUBMOWGJQFKD-FUAJKEFHSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

434.14377 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15105 196.9
[M+Na]+ 457.13299 201.0
[M-H]- 433.13649 201.4
[M+NH4]+ 452.17759 200.5
[M+K]+ 473.10693 199.5
[M+H-H2O]+ 417.14103 187.4
[M+HCOO]- 479.14197 211.1
[M+CH3COO]- 493.15762 228.3
[M+Na-2H]- 455.11844 193.3
[M]+ 434.14322 196.0
[M]- 434.14432 196.0
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.