CID 461300

2-amino-6-chloro-9-(4-dihydroxyborylbutyl)purine

Structural Information

Molecular Formula
C9H13BClN5O2
SMILES
B(CCCCN1C=NC2=C1N=C(N=C2Cl)N)(O)O
InChI
InChI=1S/C9H13BClN5O2/c11-7-6-8(15-9(12)14-7)16(5-13-6)4-2-1-3-10(17)18/h5,17-18H,1-4H2,(H2,12,14,15)
InChIKey
LHXXVBVQOLWRRN-UHFFFAOYSA-N
Compound name
4-(2-amino-6-chloropurin-9-yl)butylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

269.08508 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09236 156.1
[M+Na]+ 292.07430 166.7
[M-H]- 268.07780 153.2
[M+NH4]+ 287.11890 169.5
[M+K]+ 308.04824 161.2
[M+H-H2O]+ 252.08234 148.3
[M+HCOO]- 314.08328 169.4
[M+CH3COO]- 328.09893 193.7
[M+Na-2H]- 290.05975 160.3
[M]+ 269.08453 159.2
[M]- 269.08563 159.2
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

patents stripe