CID 3006190

(2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C17H21N3O12
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)O)O)O)N3C=CC(=O)NC3=O)O
InChI
InChI=1S/C17H21N3O12/c1-29-10-9(24)14(20-3-2-7(22)19-17(20)28)31-11(10)12(13(18)25)32-16-8(23)5(21)4-6(30-16)15(26)27/h2-5,8-12,14,16,21,23-24H,1H3,(H2,18,25)(H,26,27)(H,19,22,28)/t5-,8-,9+,10-,11-,12+,14+,16+/m0/s1
InChIKey
HSYSEXUSWSMTOS-RQJFBHSOSA-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-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.11252 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.11980 196.6
[M+Na]+ 482.10174 200.0
[M-H]- 458.10524 199.2
[M+NH4]+ 477.14634 196.6
[M+K]+ 498.07568 201.9
[M+H-H2O]+ 442.10978 188.2
[M+HCOO]- 504.11072 204.1
[M+CH3COO]- 518.12637 229.4
[M+Na-2H]- 480.08719 221.7
[M]+ 459.11197 196.9
[M]- 459.11307 196.9
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

No patent data available for this compound.