CID 513577

Schembl14598999

Structural Information

Molecular Formula
C23H25N5O13
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=C3[N+](=O)[O-])O)O)N4C=CC(=O)NC4=O)O
InChI
InChI=1S/C23H25N5O13/c1-38-16-15(32)21(27-7-6-13(30)26-23(27)35)40-17(16)18(19(24)33)41-22-14(31)11(29)8-12(39-22)20(34)25-9-4-2-3-5-10(9)28(36)37/h2-8,11,14-18,21-22,29,31-32H,1H3,(H2,24,33)(H,25,34)(H,26,30,35)/t11-,14-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKey
QZJITCHJYSHIMV-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-(2-nitrophenyl)-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

579.1449 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.15218 227.3
[M+Na]+ 602.13412 229.2
[M-H]- 578.13762 225.9
[M+NH4]+ 597.17872 229.9
[M+K]+ 618.10806 228.2
[M+H-H2O]+ 562.14216 214.8
[M+HCOO]- 624.14310 231.7
[M+CH3COO]- 638.15875 249.2
[M+Na-2H]- 600.11957 254.3
[M]+ 579.14435 256.9
[M]- 579.14545 256.9
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