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 188.5
[M+Na]+ 439.08517 196.1
[M-H]- 415.08867 192.4
[M+NH4]+ 434.12977 195.7
[M+K]+ 455.05911 194.3
[M+H-H2O]+ 399.09321 179.9
[M+HCOO]- 461.09415 203.8
[M+CH3COO]- 475.10980 229.9
[M+Na-2H]- 437.07062 189.6
[M]+ 416.09540 192.8
[M]- 416.09650 192.8
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.