CID 440869

Rl-6-me-7-oh

Structural Information

Molecular Formula
C12H16N4O7
SMILES
CC1=NC2=C(NC(=O)NC2=O)N(C1=O)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1
InChIKey
QCYVUUAIJUUUPI-BBVRLYRLSA-N
Compound name
6-methyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

20
Patents

328.1019 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10918 171.4
[M+Na]+ 351.09112 179.5
[M-H]- 327.09462 164.1
[M+NH4]+ 346.13572 177.0
[M+K]+ 367.06506 175.1
[M+H-H2O]+ 311.09916 164.0
[M+HCOO]- 373.10010 179.2
[M+CH3COO]- 387.11575 198.7
[M+Na-2H]- 349.07657 171.9
[M]+ 328.10135 170.4
[M]- 328.10245 170.4
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