CID 135599717

Brn 1198655

Structural Information

Molecular Formula
C16H22ClN9O6
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(CCCl)N=O
InChI
InChI=1S/C16H22ClN9O6/c1-24(2)6-19-15-21-12-10(13(29)22-15)18-7-25(12)14-9(11(28)8(5-27)32-14)20-16(30)26(23-31)4-3-17/h6-9,11,14,27-28H,3-5H2,1-2H3,(H,20,30)(H,21,22,29)/b19-6+/t8-,9-,11-,14-/m1/s1
InChIKey
XLFYVDZNZRHNGP-IMFZKMLPSA-N
Compound name
1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-2-[2-[(E)-dimethylaminomethylideneamino]-6-oxo-1H-purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.13815 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.14543 204.7
[M+Na]+ 494.12737 210.8
[M-H]- 470.13087 211.3
[M+NH4]+ 489.17197 210.8
[M+K]+ 510.10131 210.5
[M+H-H2O]+ 454.13541 195.1
[M+HCOO]- 516.13635 222.7
[M+CH3COO]- 530.15200 247.7
[M+Na-2H]- 492.11282 206.1
[M]+ 471.13760 212.3
[M]- 471.13870 212.3
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.