CID 86289573

5-(2-oxoethylideneamino)-6-d-ribitylaminouracil

Structural Information

Molecular Formula
C11H16N4O7
SMILES
C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=CC=O
InChI
InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/t5-,6+,8-/m0/s1
InChIKey
PUEQUELBQOQOOV-BBVRLYRLSA-N
Compound name
2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

316.1019 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10918 166.0
[M+Na]+ 339.09112 170.6
[M-H]- 315.09462 160.7
[M+NH4]+ 334.13572 173.3
[M+K]+ 355.06506 167.5
[M+H-H2O]+ 299.09916 158.0
[M+HCOO]- 361.10010 180.9
[M+CH3COO]- 375.11575 200.6
[M+Na-2H]- 337.07657 166.2
[M]+ 316.10135 163.1
[M]- 316.10245 163.1
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