CID 3010794

(1r)-1-[(1r,3r)-3-[2-(5-amino-7-chloro-triazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethyl-cyclobutyl]ethanol

Structural Information

Molecular Formula
C14H21ClN6O
SMILES
C[C@H]([C@@H]1C[C@@H](C1(C)C)CCN2C3=C(C(=NC(=N3)N)Cl)N=N2)O
InChI
InChI=1S/C14H21ClN6O/c1-7(22)9-6-8(14(9,2)3)4-5-21-12-10(19-20-21)11(15)17-13(16)18-12/h7-9,22H,4-6H2,1-3H3,(H2,16,17,18)/t7-,8+,9+/m1/s1
InChIKey
HOVPFQZBMCZWPL-VGMNWLOBSA-N
Compound name
(1R)-1-[(1R,3R)-3-[2-(5-amino-7-chlorotriazolo[4,5-d]pyrimidin-3-yl)ethyl]-2,2-dimethylcyclobutyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.14655 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15383 178.0
[M+Na]+ 347.13577 187.9
[M-H]- 323.13927 178.0
[M+NH4]+ 342.18037 184.4
[M+K]+ 363.10971 184.8
[M+H-H2O]+ 307.14381 164.1
[M+HCOO]- 369.14475 187.9
[M+CH3COO]- 383.16040 211.9
[M+Na-2H]- 345.12122 178.7
[M]+ 324.14600 189.8
[M]- 324.14710 189.8
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.