CID 456525

93806-77-0

Structural Information

Molecular Formula
C20H24N4O10
SMILES
C1=CC(=CC=C1C[C@H]([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)O
InChI
InChI=1S/C20H24N4O10/c21-12(10(26)7-8-1-3-9(25)4-2-8)17(30)23-13(19(31)32)16-14(28)15(29)18(34-16)24-6-5-11(27)22-20(24)33/h1-6,10,12-16,18,25-26,28-29H,7,21H2,(H,23,30)(H,31,32)(H,22,27,33)/t10-,12-,13+,14+,15-,16?,18-/m1/s1
InChIKey
AVYSGDZBNFZXET-DVZIPJDQSA-N
Compound name
(2S)-2-[[(2R,3R)-2-amino-3-hydroxy-4-(4-hydroxyphenyl)butanoyl]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

1
Patents

480.14923 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.15651 203.9
[M+Na]+ 503.13845 204.7
[M-H]- 479.14195 204.5
[M+NH4]+ 498.18305 203.2
[M+K]+ 519.11239 204.8
[M+H-H2O]+ 463.14649 195.1
[M+HCOO]- 525.14743 211.7
[M+CH3COO]- 539.16308 233.9
[M+Na-2H]- 501.12390 227.7
[M]+ 480.14868 228.5
[M]- 480.14978 228.5
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.