CID 513559

Chembl97606

Structural Information

Molecular Formula
C24H28N4O11
SMILES
CC1=CC=C(C=C1)NC(=O)C2=C[C@@H]([C@@H]([C@H](O2)O[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)OC)C(=O)N)O)O
InChI
InChI=1S/C24H28N4O11/c1-10-3-5-11(6-4-10)26-21(34)13-9-12(29)15(31)23(37-13)39-19(20(25)33)18-17(36-2)16(32)22(38-18)28-8-7-14(30)27-24(28)35/h3-9,12,15-19,22-23,29,31-32H,1-2H3,(H2,25,33)(H,26,34)(H,27,30,35)/t12-,15-,16+,17-,18-,19+,22+,23+/m0/s1
InChIKey
PORGYTSBSOEXFN-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]-3,4-dihydroxy-N-(4-methylphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

548.1755 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.18278 228.2
[M+Na]+ 571.16472 230.9
[M-H]- 547.16822 224.2
[M+NH4]+ 566.20932 229.3
[M+K]+ 587.13866 228.0
[M+H-H2O]+ 531.17276 213.8
[M+HCOO]- 593.17370 231.1
[M+CH3COO]- 607.18935 252.1
[M+Na-2H]- 569.15017 245.4
[M]+ 548.17495 243.9
[M]- 548.17605 243.9
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