CID 513551

Chembl94311

Structural Information

Molecular Formula
C25H28N4O13
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)NCC3=CC4=C(C=C3)OCO4)O)O)N5C=CC(=O)NC5=O)O
InChI
InChI=1S/C25H28N4O13/c1-37-18-17(33)23(29-5-4-15(31)28-25(29)36)41-19(18)20(21(26)34)42-24-16(32)11(30)7-14(40-24)22(35)27-8-10-2-3-12-13(6-10)39-9-38-12/h2-7,11,16-20,23-24,30,32-33H,8-9H2,1H3,(H2,26,34)(H,27,35)(H,28,31,36)/t11-,16-,17+,18-,19-,20+,23+,24+/m0/s1
InChIKey
RIPIMXQLMJBQHO-WUXCXATNSA-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-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

592.1653 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.17258 235.9
[M+Na]+ 615.15452 236.2
[M-H]- 591.15802 232.3
[M+NH4]+ 610.19912 236.8
[M+K]+ 631.12846 241.3
[M+H-H2O]+ 575.16256 226.1
[M+HCOO]- 637.16350 238.4
[M+CH3COO]- 651.17915 242.3
[M+Na-2H]- 613.13997 250.3
[M]+ 592.16475 249.6
[M]- 592.16585 249.6
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.