CID 388056

Nsc682517

Structural Information

Molecular Formula
C16H14Cl3N5O3
SMILES
C1C(C(OC1N2C=NC3=C2N=C(N=C3Cl)NC4=CC(=C(C=C4)Cl)Cl)CO)O
InChI
InChI=1S/C16H14Cl3N5O3/c17-8-2-1-7(3-9(8)18)21-16-22-14(19)13-15(23-16)24(6-20-13)12-4-10(26)11(5-25)27-12/h1-3,6,10-12,25-26H,4-5H2,(H,21,22,23)
InChIKey
HEEANCXZTNZIAU-UHFFFAOYSA-N
Compound name
5-[6-chloro-2-(3,4-dichloroanilino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.01624 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.02352 193.6
[M+Na]+ 452.00546 204.9
[M-H]- 428.00896 196.8
[M+NH4]+ 447.05006 201.6
[M+K]+ 467.97940 198.6
[M+H-H2O]+ 412.01350 184.4
[M+HCOO]- 474.01444 195.1
[M+CH3COO]- 488.03009 201.7
[M+Na-2H]- 449.99091 191.5
[M]+ 429.01569 198.3
[M]- 429.01679 198.3
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.