CID 24893974

N-butyl-3-{[6-(9h-purin-6-ylamino)hexanoyl]amino}benzamide

Structural Information

Molecular Formula
C22H29N7O2
SMILES
CCCCNC(=O)C1=CC(=CC=C1)NC(=O)CCCCCNC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
InChIKey
WOYITRCGMUXUDE-UHFFFAOYSA-N
Compound name
N-butyl-3-[6-(7H-purin-6-ylamino)hexanoylamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

423.23828 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.24556 199.5
[M+Na]+ 446.22750 203.1
[M-H]- 422.23100 200.4
[M+NH4]+ 441.27210 204.9
[M+K]+ 462.20144 196.6
[M+H-H2O]+ 406.23554 187.6
[M+HCOO]- 468.23648 218.3
[M+CH3COO]- 482.25213 232.0
[M+Na-2H]- 444.21295 203.7
[M]+ 423.23773 201.3
[M]- 423.23883 201.3
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