CID 497668

Lmp-420

Structural Information

Molecular Formula
C10H15BClN5O2
SMILES
B(CCCCCN1C=NC2=C1N=C(N=C2Cl)N)(O)O
InChI
InChI=1S/C10H15BClN5O2/c12-8-7-9(16-10(13)15-8)17(6-14-7)5-3-1-2-4-11(18)19/h6,18-19H,1-5H2,(H2,13,15,16)
InChIKey
SPLHPRPQTCQRGZ-UHFFFAOYSA-N
Compound name
5-(2-amino-6-chloropurin-9-yl)pentylboronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

143
Patents

283.10074 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.10802 160.5
[M+Na]+ 306.08996 170.6
[M-H]- 282.09346 157.4
[M+NH4]+ 301.13456 173.3
[M+K]+ 322.06390 164.9
[M+H-H2O]+ 266.09800 152.5
[M+HCOO]- 328.09894 173.4
[M+CH3COO]- 342.11459 196.6
[M+Na-2H]- 304.07541 164.2
[M]+ 283.10019 163.9
[M]- 283.10129 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe