CID 3006192

A-500359 amide

Structural Information

Molecular Formula
C17H22N4O11
SMILES
CO[C@H]1[C@H]([C@@H](O[C@@H]1[C@H](C(=O)N)O[C@@H]2[C@H]([C@H](C=C(O2)C(=O)N)O)O)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C17H22N4O11/c1-29-10-9(25)15(21-3-2-7(23)20-17(21)28)31-11(10)12(14(19)27)32-16-8(24)5(22)4-6(30-16)13(18)26/h2-5,8-12,15-16,22,24-25H,1H3,(H2,18,26)(H2,19,27)(H,20,23,28)/t5-,8-,9+,10-,11-,12+,15+,16+/m0/s1
InChIKey
QLMUKVLRGPDARQ-AGHCVQKLSA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-oxoethoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.1285 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13578 199.8
[M+Na]+ 481.11772 203.2
[M-H]- 457.12122 203.3
[M+NH4]+ 476.16232 200.2
[M+K]+ 497.09166 204.7
[M+H-H2O]+ 441.12576 191.0
[M+HCOO]- 503.12670 209.0
[M+CH3COO]- 517.14235 234.1
[M+Na-2H]- 479.10317 226.5
[M]+ 458.12795 220.4
[M]- 458.12905 220.4
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.