CID 6852201

3-({2-[(4-{[6-(cyclohexylmethoxy)-9h-purin-2-yl]amino}phenyl)sulfonyl]ethyl}amino)propan-1-ol

Structural Information

Molecular Formula
C23H32N6O4S
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)S(=O)(=O)CCNCCCO
InChI
InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
InChIKey
AMFGILNPFBVREA-UHFFFAOYSA-N
Compound name
3-[2-[4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenyl]sulfonylethylamino]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

488.22058 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.22786 208.1
[M+Na]+ 511.20980 211.5
[M-H]- 487.21330 210.1
[M+NH4]+ 506.25440 210.8
[M+K]+ 527.18374 204.3
[M+H-H2O]+ 471.21784 197.7
[M+HCOO]- 533.21878 217.1
[M+CH3COO]- 547.23443 234.1
[M+Na-2H]- 509.19525 211.7
[M]+ 488.22003 208.7
[M]- 488.22113 208.7
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.