CID 3054086

Brn 1195303

Structural Information

Molecular Formula
C13H16ClN7O7
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)NC(=O)N(CCCl)N=O)NC(=O)NC2=O
InChI
InChI=1S/C13H16ClN7O7/c14-1-2-21(19-27)13(26)16-6-8(23)5(3-22)28-11(6)20-4-15-7-9(20)17-12(25)18-10(7)24/h4-6,8,11,22-23H,1-3H2,(H,16,26)(H2,17,18,24,25)/t5-,6-,8-,11-/m1/s1
InChIKey
JVCIXERWHVYLKA-HUKYDQBMSA-N
Compound name
1-(2-chloroethyl)-3-[(2R,3R,4S,5R)-2-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

417.08 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.08728 186.6
[M+Na]+ 440.06922 193.2
[M+NH4]+ 435.11382 187.1
[M+K]+ 456.04316 197.3
[M-H]- 416.07272 185.4
[M+Na-2H]- 438.05467 185.8
[M]+ 417.07945 186.4
[M]- 417.08055 186.4
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

patents stripe