CID 135508789

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-4-hydroxy-5-(6-hydroxypurin-9-yl)tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C20H22N6O7
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=NC4=C3N=CNC4=O)O)N
InChI
InChI=1S/C20H22N6O7/c1-32-10-4-2-9(3-5-10)6-11(21)17(28)25-12-14(27)19(33-15(12)20(30)31)26-8-24-13-16(26)22-7-23-18(13)29/h2-5,7-8,11-12,14-15,19,27H,6,21H2,1H3,(H,25,28)(H,30,31)(H,22,23,29)/t11-,12-,14+,15-,19+/m0/s1
InChIKey
XNIAFCPINSHJIB-JDZCFQESSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.155 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.16228 200.7
[M+Na]+ 481.14422 205.8
[M-H]- 457.14772 204.9
[M+NH4]+ 476.18882 203.6
[M+K]+ 497.11816 203.6
[M+H-H2O]+ 441.15226 191.6
[M+HCOO]- 503.15320 213.6
[M+CH3COO]- 517.16885 232.3
[M+Na-2H]- 479.12967 198.0
[M]+ 458.15445 201.7
[M]- 458.15555 201.7
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.