CID 5496295

Chembl97284

Structural Information

Molecular Formula
C24H34N4O11
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)NC3CCCCCC3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C24H34N4O11/c1-36-17-16(32)22(28-9-8-14(30)27-24(28)35)38-18(17)19(20(25)33)39-23-15(31)12(29)10-13(37-23)21(34)26-11-6-4-2-3-5-7-11/h8-12,15-19,22-23,29,31-32H,2-7H2,1H3,(H2,25,33)(H,26,34)(H,27,30,35)/t12-,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKey
JLSMZDBTKBCYIU-RYQUHRKNSA-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-cycloheptyl-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

554.2224 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.22968 224.2
[M+Na]+ 577.21162 218.6
[M-H]- 553.21512 215.3
[M+NH4]+ 572.25622 220.5
[M+K]+ 593.18556 232.5
[M+H-H2O]+ 537.21966 216.1
[M+HCOO]- 599.22060 222.5
[M+CH3COO]- 613.23625 249.3
[M+Na-2H]- 575.19707 237.3
[M]+ 554.22185 230.2
[M]- 554.22295 230.2
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.