CID 513525

Chembl329879

Structural Information

Molecular Formula
C21H30N4O12
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)NCCCCO)O)O)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C21H30N4O12/c1-34-14-13(30)19(25-6-4-11(28)24-21(25)33)36-15(14)16(17(22)31)37-20-12(29)9(27)8-10(35-20)18(32)23-5-2-3-7-26/h4,6,8-9,12-16,19-20,26-27,29-30H,2-3,5,7H2,1H3,(H2,22,31)(H,23,32)(H,24,28,33)/t9-,12-,13+,14-,15-,16+,19+,20+/m0/s1
InChIKey
WCWSEGYDLJNITC-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]-3,4-dihydroxy-N-(4-hydroxybutyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.18604 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.19332 222.8
[M+Na]+ 553.17526 223.3
[M-H]- 529.17876 217.1
[M+NH4]+ 548.21986 222.6
[M+K]+ 569.14920 222.3
[M+H-H2O]+ 513.18330 209.3
[M+HCOO]- 575.18424 224.6
[M+CH3COO]- 589.19989 246.2
[M+Na-2H]- 551.16071 239.3
[M]+ 530.18549 232.0
[M]- 530.18659 232.0
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.