CID 3054085

Brn 1192229

Structural Information

Molecular Formula
C12H15N7O7
SMILES
CN(C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=O)NC3=O)CO)O)N=O
InChI
InChI=1S/C12H15N7O7/c1-18(17-25)12(24)14-5-7(21)4(2-20)26-10(5)19-3-13-6-8(19)15-11(23)16-9(6)22/h3-5,7,10,20-21H,2H2,1H3,(H,14,24)(H2,15,16,22,23)/t4-,5-,7-,10-/m1/s1
InChIKey
XQIKZICQGZYZGH-QYYRPYCUSA-N
Compound name
3-[(2R,3R,4S,5R)-2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-methyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1033 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.11058 176.4
[M+Na]+ 392.09252 184.4
[M-H]- 368.09602 179.7
[M+NH4]+ 387.13712 184.3
[M+K]+ 408.06646 183.4
[M+H-H2O]+ 352.10056 168.2
[M+HCOO]- 414.10150 195.0
[M+CH3COO]- 428.11715 218.4
[M+Na-2H]- 390.07797 178.4
[M]+ 369.10275 178.9
[M]- 369.10385 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.