CID 135746693

Brn 1192230

Structural Information

Molecular Formula
C12H16N8O6
SMILES
CN(C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O)N=O
InChI
InChI=1S/C12H16N8O6/c1-19(18-25)12(24)15-5-7(22)4(2-21)26-10(5)20-3-14-6-8(20)16-11(13)17-9(6)23/h3-5,7,10,21-22H,2H2,1H3,(H,15,24)(H3,13,16,17,23)/t4-,5-,7-,10-/m1/s1
InChIKey
HWZBZVGVNVRVQR-QYYRPYCUSA-N
Compound name
3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-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

368.1193 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12658 177.6
[M+Na]+ 391.10852 185.2
[M-H]- 367.11202 181.8
[M+NH4]+ 386.15312 185.8
[M+K]+ 407.08246 184.7
[M+H-H2O]+ 351.11656 168.8
[M+HCOO]- 413.11750 197.8
[M+CH3COO]- 427.13315 223.7
[M+Na-2H]- 389.09397 179.7
[M]+ 368.11875 179.6
[M]- 368.11985 179.6
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.