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

literature stripe

Patent stripe

patents stripe