CID 3006191

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

Structural Information

Molecular Formula
C16H19N3O12
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)[C@H](C(=O)N)O[C@@H]3[C@H]([C@H](C=C(O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C16H19N3O12/c17-12(25)11(31-15-7(22)4(20)3-5(29-15)14(26)27)10-8(23)9(24)13(30-10)19-2-1-6(21)18-16(19)28/h1-4,7-11,13,15,20,22-24H,(H2,17,25)(H,26,27)(H,18,21,28)/t4-,7-,8-,9+,10-,11+,13+,15+/m0/s1
InChIKey
IHFPUFPCUYMJRS-IUKZBKQISA-N
Compound name
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-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

445.09686 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.10414 193.4
[M+Na]+ 468.08608 204.2
[M-H]- 444.08958 194.8
[M+NH4]+ 463.13068 193.3
[M+K]+ 484.06002 198.2
[M+H-H2O]+ 428.09412 185.2
[M+HCOO]- 490.09506 199.6
[M+CH3COO]- 504.11071 225.1
[M+Na-2H]- 466.07153 217.8
[M]+ 445.09631 210.8
[M]- 445.09741 210.8
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

No patent data available for this compound.