CID 135599716

Brn 1195794

Structural Information

Molecular Formula
C15H21N9O6
SMILES
CN(C)/C=N/C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)NC(=O)N(C)N=O
InChI
InChI=1S/C15H21N9O6/c1-22(2)5-17-14-19-11-9(12(27)20-14)16-6-24(11)13-8(10(26)7(4-25)30-13)18-15(28)23(3)21-29/h5-8,10,13,25-26H,4H2,1-3H3,(H,18,28)(H,19,20,27)/b17-5+/t7-,8-,10-,13-/m1/s1
InChIKey
SQCLIRXPOPNMDI-NPFXZXIUSA-N
Compound name
3-[(2R,3R,4S,5R)-2-[2-[(E)-dimethylaminomethylideneamino]-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

423.16147 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16875 192.8
[M+Na]+ 446.15069 198.8
[M-H]- 422.15419 199.8
[M+NH4]+ 441.19529 199.9
[M+K]+ 462.12463 199.9
[M+H-H2O]+ 406.15873 183.0
[M+HCOO]- 468.15967 215.6
[M+CH3COO]- 482.17532 241.7
[M+Na-2H]- 444.13614 195.2
[M]+ 423.16092 198.1
[M]- 423.16202 198.1
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.