CID 135746700

Brn 1195302

Structural Information

Molecular Formula
C13H17ClN8O6
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)NC(=O)N(CCCl)N=O)N=C(NC2=O)N
InChI
InChI=1S/C13H17ClN8O6/c14-1-2-22(20-27)13(26)17-6-8(24)5(3-23)28-11(6)21-4-16-7-9(21)18-12(15)19-10(7)25/h4-6,8,11,23-24H,1-3H2,(H,17,26)(H3,15,18,19,25)/t5-,6-,8-,11-/m1/s1
InChIKey
YEKIOWVRCJISDZ-HUKYDQBMSA-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-(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.09595 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10323 187.6
[M+Na]+ 439.08517 193.6
[M+NH4]+ 434.12977 188.6
[M+K]+ 455.05911 197.6
[M-H]- 415.08867 187.7
[M+Na-2H]- 437.07062 187.2
[M]+ 416.09540 187.7
[M]- 416.09650 187.7
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.