CID 5495652

A-500359 m-2

Structural Information

Molecular Formula
C23H31N5O12S
SMILES
C[C@@H]1CSC[C@@H](C(=O)N1)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/C23H31N5O12S/c1-8-6-41-7-9(19(34)25-8)26-20(35)11-5-10(29)13(31)22(38-11)40-17(18(24)33)16-15(37-2)14(32)21(39-16)28-4-3-12(30)27-23(28)36/h3-5,8-10,13-17,21-22,29,31-32H,6-7H2,1-2H3,(H2,24,33)(H,25,34)(H,26,35)(H,27,30,36)/t8-,9+,10+,13+,14-,15+,16+,17-,21-,22-/m1/s1
InChIKey
CZGXONQQLSSPKM-FYUGBLSDSA-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-[(3R,6R)-3-methyl-5-oxo-1,4-thiazepan-6-yl]-3,4-dihydro-2H-pyran-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.169 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.17628 226.5
[M+Na]+ 624.15822 222.2
[M-H]- 600.16172 217.1
[M+NH4]+ 619.20282 223.1
[M+K]+ 640.13216 211.0
[M+H-H2O]+ 584.16626 208.8
[M+HCOO]- 646.16720 225.0
[M+CH3COO]- 660.18285 229.1
[M+Na-2H]- 622.14367 237.7
[M]+ 601.16845 235.6
[M]- 601.16955 235.6
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

No patent data available for this compound.