CID 513556

Chembl97018

Structural Information

Molecular Formula
C23H27N5O11
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=CC=CC=N3)O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H27N5O11/c1-36-16-15(32)21(28-7-5-13(30)27-23(28)35)38-17(16)18(19(24)33)39-22-14(31)11(29)8-12(37-22)20(34)26-9-10-4-2-3-6-25-10/h2-8,11,14-18,21-22,29,31-32H,9H2,1H3,(H2,24,33)(H,26,34)(H,27,30,35)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
MSIGXXNETJGAFK-KQSVRIFWSA-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-(pyridin-2-ylmethyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

549.1707 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.17798 224.9
[M+Na]+ 572.15992 226.7
[M-H]- 548.16342 218.9
[M+NH4]+ 567.20452 225.1
[M+K]+ 588.13386 223.3
[M+H-H2O]+ 532.16796 209.7
[M+HCOO]- 594.16890 227.0
[M+CH3COO]- 608.18455 250.4
[M+Na-2H]- 570.14537 238.7
[M]+ 549.17015 238.8
[M]- 549.17125 238.8
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