CID 75175998

(4-((6-chloro-9h-purin-9-yl)methyl)phenyl)boronic acid pinacol ester

Structural Information

Molecular Formula
C18H20BClN4O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3C=NC4=C3N=CN=C4Cl
InChI
InChI=1S/C18H20BClN4O2/c1-17(2)18(3,4)26-19(25-17)13-7-5-12(6-8-13)9-24-11-23-14-15(20)21-10-22-16(14)24/h5-8,10-11H,9H2,1-4H3
InChIKey
LIJVCAHLBABCLQ-UHFFFAOYSA-N
Compound name
6-chloro-9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.13678 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14406 182.6
[M+Na]+ 393.12600 195.9
[M-H]- 369.12950 190.7
[M+NH4]+ 388.17060 196.6
[M+K]+ 409.09994 191.8
[M+H-H2O]+ 353.13404 172.8
[M+HCOO]- 415.13498 195.0
[M+CH3COO]- 429.15063 194.3
[M+Na-2H]- 391.11145 184.7
[M]+ 370.13623 190.2
[M]- 370.13733 190.2
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.