CID 447655

3-(6-cyclohexylmethoxy-9h-purin-2-ylamino)-benzenesulfonamide

Structural Information

Molecular Formula
C18H22N6O3S
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC(=CC=C4)S(=O)(=O)N
InChI
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKey
BKDUVKJYBJDZQW-UHFFFAOYSA-N
Compound name
3-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

402.1474 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15468 188.6
[M+Na]+ 425.13662 195.4
[M-H]- 401.14012 192.4
[M+NH4]+ 420.18122 195.4
[M+K]+ 441.11056 188.5
[M+H-H2O]+ 385.14466 178.9
[M+HCOO]- 447.14560 200.0
[M+CH3COO]- 461.16125 196.1
[M+Na-2H]- 423.12207 192.9
[M]+ 402.14685 187.2
[M]- 402.14795 187.2
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