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

literature stripe

Patent stripe

patents stripe