CID 513515

Chembl93711

Structural Information

Molecular Formula
C21H30N4O11
SMILES
CCCCNC(=O)C1=C[C@@H]([C@@H]([C@H](O1)O[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C21H30N4O11/c1-3-4-6-23-18(31)10-8-9(26)12(28)20(34-10)36-16(17(22)30)15-14(33-2)13(29)19(35-15)25-7-5-11(27)24-21(25)32/h5,7-9,12-16,19-20,26,28-29H,3-4,6H2,1-2H3,(H2,22,30)(H,23,31)(H,24,27,32)/t9-,12-,13+,14-,15-,16+,19+,20+/m0/s1
InChIKey
UWKLAAAJHVYLLD-SUWLUJSASA-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]-N-butyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.1911 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.19838 216.1
[M+Na]+ 537.18032 217.6
[M-H]- 513.18382 219.3
[M+NH4]+ 532.22492 214.4
[M+K]+ 553.15426 218.9
[M+H-H2O]+ 497.18836 206.7
[M+HCOO]- 559.18930 224.6
[M+CH3COO]- 573.20495 245.0
[M+Na-2H]- 535.16577 238.5
[M]+ 514.19055 232.2
[M]- 514.19165 232.2
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.