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

literature stripe

Patent stripe

patents stripe