CID 476162

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

Structural Information

Molecular Formula
C18H20N4O7
SMILES
C1=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/C18H20N4O7/c19-10(8-9-4-2-1-3-5-9)15(25)21-12-13(24)16(29-14(12)17(26)27)22-7-6-11(23)20-18(22)28/h1-7,10,12-14,16,24H,8,19H2,(H,21,25)(H,26,27)(H,20,23,28)/t10-,12-,13+,14-,16+/m0/s1
InChIKey
GJRQCILNRCSMTJ-KLLIRPSPSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-phenylpropanoyl]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

404.1332 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14048 190.2
[M+Na]+ 427.12242 194.4
[M-H]- 403.12592 194.5
[M+NH4]+ 422.16702 195.0
[M+K]+ 443.09636 192.0
[M+H-H2O]+ 387.13046 180.9
[M+HCOO]- 449.13140 204.7
[M+CH3COO]- 463.14705 221.3
[M+Na-2H]- 425.10787 187.4
[M]+ 404.13265 187.2
[M]- 404.13375 187.2
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.