CID 513517

Chembl317345

Structural Information

Molecular Formula
C21H28N4O11
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)N3CCCC3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C21H28N4O11/c1-33-14-13(29)19(25-7-4-11(27)23-21(25)32)35-15(14)16(17(22)30)36-20-12(28)9(26)8-10(34-20)18(31)24-5-2-3-6-24/h4,7-9,12-16,19-20,26,28-29H,2-3,5-6H2,1H3,(H2,22,30)(H,23,27,32)/t9-,12-,13+,14-,15-,16+,19+,20+/m0/s1
InChIKey
JFRRNYQYLWESDC-SUWLUJSASA-N
Compound name
(2R)-2-[[(2S,3S,4S)-3,4-dihydroxy-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

512.1755 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.18278 209.9
[M+Na]+ 535.16472 211.1
[M-H]- 511.16822 215.5
[M+NH4]+ 530.20932 208.6
[M+K]+ 551.13866 212.5
[M+H-H2O]+ 495.17276 202.0
[M+HCOO]- 557.17370 215.5
[M+CH3COO]- 571.18935 239.1
[M+Na-2H]- 533.15017 224.5
[M]+ 512.17495 208.1
[M]- 512.17605 208.1
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.