CID 513567

Chembl97573

Structural Information

Molecular Formula
C24H28N4O12
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)NC3=CC=CC=C3OC)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C24H28N4O12/c1-36-12-6-4-3-5-10(12)26-21(34)13-9-11(29)15(31)23(38-13)40-19(20(25)33)18-17(37-2)16(32)22(39-18)28-8-7-14(30)27-24(28)35/h3-9,11,15-19,22-23,29,31-32H,1-2H3,(H2,25,33)(H,26,34)(H,27,30,35)/t11-,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKey
NKXQMNDWLQJRNC-VRZVCBARSA-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-(2-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

564.17035 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.17763 230.3
[M+Na]+ 587.15957 232.6
[M-H]- 563.16307 226.2
[M+NH4]+ 582.20417 231.2
[M+K]+ 603.13351 229.7
[M+H-H2O]+ 547.16761 215.9
[M+HCOO]- 609.16855 233.0
[M+CH3COO]- 623.18420 254.7
[M+Na-2H]- 585.14502 247.2
[M]+ 564.16980 245.0
[M]- 564.17090 245.0
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

patents stripe